# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ry360
_database_code_depnum_ccdc_archive 'CCDC 1905031'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2018-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT971_ry360               
;
PROBLEM: Check Calcd Resid. Dens.  1.02A   From Sm2             3.60 eA-3  
RESPONSE: fourier truncation error
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H128 O13 Re2 Sm4, 4(C7 H8)'
_chemical_formula_sum            'C124 H160 O13 Re2 Sm4'
_chemical_formula_weight         2832.31
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   16.1910(3)
_cell_length_b                   26.5776(7)
_cell_length_c                   28.8827(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.4540(10)
_cell_angle_gamma                90
_cell_volume                     11979.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    104021
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      1.32
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.316
_exptl_absorpt_coefficient_mu    3.998
_exptl_absorpt_correction_T_max  0.9379
_exptl_absorpt_correction_T_min  0.7197
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5624
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            73301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.603
_diffrn_reflns_theta_min         1.315
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
 273 frames, detector distance = 135 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18613
_reflns_number_total             22410
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         3.319
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         22410
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.044
_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)+(0.0672P)²+58.4517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C104-C105
 1.47 with sigma of 0.02
 C110-C104 \\sim C104-C106
 with sigma of 0.02
 C96-C95A \\sim C95A-C94
 with sigma of 0.02
 C103-C97 \\sim C97-C99
 with sigma of 0.02
 C205-C206 \\sim C206-C207 \\sim C207-C208 \\sim C208-C209 \\sim C209-C210
\\sim C210-C205
 with sigma of 0.02
 C205-C209 \\sim C205-C207 \\sim C210-C208 \\sim C206-C210 \\sim C207-C209
\\sim C206-C208
 with sigma of 0.04
 C204-C210 \\sim C204-C206
 with sigma of 0.04
 C298-C299 \\sim C299-C200 \\sim C200-C201 \\sim C201-C202 \\sim C202-C203
\\sim C203-C298
 with sigma of 0.02
 C298-C202 \\sim C298-C200 \\sim C203-C201 \\sim C299-C203 \\sim C200-C202
\\sim C299-C201
 with sigma of 0.04
 C297-C203 \\sim C297-C299
 with sigma of 0.04
 C119-C120 \\sim C120-C121 \\sim C121-C122 \\sim C122-C123 \\sim C123-C124
\\sim C124-C119
 with sigma of 0.02
 C119-C123 \\sim C119-C121 \\sim C124-C122 \\sim C120-C124 \\sim C121-C123
\\sim C120-C122
 with sigma of 0.04
 C118-C124 \\sim C118-C120
 with sigma of 0.04
 C219-C220 \\sim C220-C221 \\sim C221-C222 \\sim C222-C223 \\sim C223-C224
\\sim C224-C219
 with sigma of 0.02
 C219-C223 \\sim C219-C221 \\sim C224-C222 \\sim C220-C224 \\sim C221-C223
\\sim C220-C222
 with sigma of 0.04
 C218-C224 \\sim C218-C220
 with sigma of 0.04
 C112-C117 \\sim C117-C116 \\sim C116-C115 \\sim C115-C114 \\sim C114-C113
\\sim C113-C112
 with sigma of 0.02
 C112-C114 \\sim C112-C116 \\sim C113-C115 \\sim C117-C113 \\sim C116-C114
\\sim C117-C115
 with sigma of 0.04
 C111-C113 \\sim C111-C117
 with sigma of 0.04
3. Restrained planarity
 C204, C205, C206, C207, C208, C209, C210
 with sigma of 0.1
 C298, C200, C201, C202, C203, C297, C299
 with sigma of 0.1
 C118, C119, C120, C121, C122, C123, C124
 with sigma of 0.1
 C218, C222, C220, C224, C219, C221, C223
 with sigma of 0.1
 C111, C112, C113, C114, C115, C116, C117
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C93 \\sim C94 \\sim C96 \\sim C95B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C93 \\sim C94 \\sim C95A \\sim C96: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C94 \\sim C96 \\sim C95B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C214 \\sim C212 \\sim C216 \\sim C211 \\sim C213 \\sim C215 \\sim C217: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C204 \\sim C205 \\sim C206 \\sim C207 \\sim C208 \\sim C209 \\sim C210: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C297 \\sim C298 \\sim C299 \\sim C200 \\sim C201 \\sim C202 \\sim C203: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C218 \\sim C222 \\sim C220 \\sim C224 \\sim C219 \\sim C221 \\sim C223: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C204, C205, C206, C207, C208, C209, C210
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C297, C298, C299, C200, C201, C202, C203
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C118, C119, C120, C121, C122, C123, C124
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C218, C222, C220, C224, C219, C221, C223
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C111, C112, C113, C114, C115, C116, C117
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H94C(0.33333) H94D(0.33333) H94A(0.66667) H94B(0.66667)
 C95A(0.66667) H95A(0.66667) H95B(0.66667) H96C(0.33333) H96D(0.33333)
 H96A(0.66667) H96B(0.66667) C218(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C222(0.5)
 H222(0.5) C220(0.5) H220(0.5) C224(0.5) H224(0.5) C219(0.5) C221(0.5)
 H221(0.5) C223(0.5) H223(0.5) C95B(0.33333) H95C(0.33333) H95D(0.33333)
 C97(0.66667) H97A(0.66667) H97B(0.66667) H97C(0.66667) C98(0.66667)
 C103(0.66667) H103(0.66667) C102(0.66667) H102(0.66667) C101(0.66667)
 H101(0.66667) C100(0.66667) H100(0.66667) C99(0.66667) H99(0.66667)
 C104(0.66667) H10A(0.66667) H10B(0.66667) H10C(0.66667) C105(0.66667)
 C110(0.66667) H110(0.66667) C109(0.66667) H109(0.66667) C108(0.66667)
 H108(0.66667) C107(0.66667) H107(0.66667) C106(0.66667) H106(0.66667)
 C212(0.5) C213(0.5) H213(0.5) C214(0.5) H214(0.5) C215(0.5) H215(0.5)
 C216(0.5) H216(0.5) C217(0.5) H217(0.5) C111(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5) C112(0.5) C113(0.5) H113(0.5) C114(0.5) H114(0.5) C115(0.5)
 H115(0.5) C116(0.5) H116(0.5) C117(0.5) H117(0.5) C118(0.5) H11D(0.5)
 H11E(0.5) H11F(0.5) C119(0.5) C120(0.5) H120(0.5) C121(0.5) H121(0.5)
 C122(0.5) H122(0.5) C123(0.5) H123(0.5) C124(0.5) H124(0.5) C211(0.5)
 H21G(0.5) H21H(0.5) H21I(0.5) C204(0.33333) H20D(0.33333) H20E(0.33333)
 H20F(0.33333) C205(0.33333) C206(0.33333) H206(0.33333) C207(0.33333)
 H207(0.33333) C208(0.33333) H208(0.33333) C209(0.33333) H209(0.33333)
 C210(0.33333) H210(0.33333) C297(0.3333) H29D(0.3333) H29E(0.3333)
 H29F(0.3333) C298(0.3333) C200(0.3333) H200(0.3333) C201(0.3333) H201(0.3333)
 C202(0.3333) H202(0.3333) C203(0.3333) H203(0.3333) C299(0.3333) H299(0.3333)
7.a Free rotating group:
 C218(C222,C220,C224,C219,C221,C223), C111(C112,C113,C114,C115,C116,C117),
 C118(C119,C120,C121,C122,C123,C124), C204(C205,C206,C207,C208,C209,C210),
 C297(C298,C200,C201,C202,C203,C299)
7.b Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C94(H94C,H94D), C94(H94A,H94B), C95A(H95A,H95B), C96(H96C,
 H96D), C96(H96A,H96B), C95B(H95C,H95D)
7.c Me refined with riding coordinates:
 C70(H70A,H70B,H70C)
7.d Aromatic/amide H refined with riding coordinates:
 C222(H222), C220(H220), C224(H224), C221(H221), C223(H223), C103(H103),
 C102(H102), C101(H101), C100(H100), C99(H99), C110(H110), C109(H109),
 C108(H108), C107(H107), C106(H106), C213(H213), C214(H214), C215(H215),
 C216(H216), C217(H217), C113(H113), C114(H114), C115(H115), C116(H116),
 C117(H117), C120(H120), C121(H121), C122(H122), C123(H123), C124(H124),
 C206(H206), C207(H207), C208(H208), C209(H209), C210(H210), C200(H200),
 C201(H201), C202(H202), C203(H203), C299(H299)
7.e Fitted hexagon refined as free rotating group:
 C98(C103,C102,C101,C100,C99), C105(C110,C109,C108,C107,C106), C212(C213,C214,
 C215,C216,C217)
7.f Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C218(H21D,H21E,H21F),
 C97(H97A,H97B,H97C), C104(H10A,H10B,H10C), C111(H11A,H11B,H11C), C118(H11D,
 H11E,H11F), C211(H21G,H21H,H21I), C204(H20D,H20E,H20F), C297(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Re1 Re 0.35701(2) 0.28499(2) 0.51911(2) 0.02459(7) Uani 1 1 d . . . . .
Re2 Re 0.36780(2) 0.34425(2) 0.60624(2) 0.02682(7) Uani 1 1 d . . . . .
Sm1 Sm 0.22348(2) 0.41109(2) 0.42065(2) 0.02505(8) Uani 1 1 d . . . . .
Sm2 Sm 0.32788(2) 0.17820(2) 0.33295(2) 0.02895(9) Uani 1 1 d . . . . .
Sm3 Sm 0.48556(3) 0.14423(2) 0.58786(2) 0.03453(9) Uani 1 1 d . . . . .
Sm4 Sm 0.33839(2) 0.51142(2) 0.70551(2) 0.03202(9) Uani 1 1 d . . . . .
O1 O 0.2619(3) 0.32875(16) 0.41985(15) 0.0282(9) Uani 1 1 d . . . . .
O2 O 0.3066(3) 0.25418(17) 0.36534(16) 0.0335(10) Uani 1 1 d . . . . .
O3 O 0.3825(3) 0.17038(16) 0.41568(16) 0.0327(10) Uani 1 1 d . . . . .
O4 O 0.4150(3) 0.17575(16) 0.51465(15) 0.0350(11) Uani 1 1 d . . . . .
O5 O 0.4568(3) 0.22853(17) 0.61038(16) 0.0334(10) Uani 1 1 d . . . . .
O6 O 0.2777(3) 0.39250(16) 0.50445(15) 0.0294(10) Uani 1 1 d . . . . .
O7 O 0.5295(3) 0.31704(18) 0.49885(18) 0.0392(11) Uani 1 1 d . . . . .
O8 O 0.1821(3) 0.2314(2) 0.5115(2) 0.0453(13) Uani 1 1 d . . . . .
O9 O 0.3308(3) 0.44537(17) 0.64675(18) 0.0373(11) Uani 1 1 d . . . . .
O10 O 0.4428(4) 0.2902(2) 0.70321(19) 0.0544(15) Uani 1 1 d . . . . .
O11 O 0.5460(4) 0.3837(2) 0.5971(2) 0.0481(13) Uani 1 1 d . . . . .
O12 O 0.1817(4) 0.3091(2) 0.6012(2) 0.0587(16) Uani 1 1 d . . . . .
O13 O 0.4037(4) 0.4515(2) 0.7677(2) 0.0521(14) Uani 1 1 d . . . . .
C1 C 0.3061(4) 0.2927(2) 0.4413(2) 0.0269(13) Uani 1 1 d . . . . .
C2 C 0.3278(4) 0.2529(2) 0.4125(2) 0.0269(13) Uani 1 1 d . . . . .
C3 C 0.3659(4) 0.2099(2) 0.4378(2) 0.0292(14) Uani 1 1 d . . . . .
C4 C 0.3842(4) 0.2138(2) 0.4900(2) 0.0303(14) Uani 1 1 d . . . . .
C5 C 0.4167(4) 0.2589(2) 0.5832(2) 0.0315(14) Uani 1 1 d . . . . .
C6 C 0.3136(4) 0.3564(2) 0.5262(2) 0.0258(13) Uani 1 1 d . . . . .
C7 C 0.4675(4) 0.3068(2) 0.5081(2) 0.0266(13) Uani 1 1 d . . . . .
C8 C 0.2448(4) 0.2523(2) 0.5165(2) 0.0321(14) Uani 1 1 d . . . . .
C9 C 0.3430(4) 0.4072(3) 0.6288(2) 0.0326(15) Uani 1 1 d . . . . .
C10 C 0.4160(5) 0.3106(3) 0.6678(3) 0.0362(16) Uani 1 1 d . . . . .
C11 C 0.4819(5) 0.3693(3) 0.6007(2) 0.0350(15) Uani 1 1 d . . . . .
C12 C 0.2500(5) 0.3213(3) 0.6039(3) 0.0350(15) Uani 1 1 d . . . . .
C13 C 0.2807(4) 0.4888(2) 0.3765(3) 0.0327(15) Uani 1 1 d . . . . .
C14 C 0.3079(4) 0.4445(3) 0.3575(2) 0.0311(14) Uani 1 1 d . . . . .
C15 C 0.3716(4) 0.4214(2) 0.3949(2) 0.0292(14) Uani 1 1 d . . . . .
C16 C 0.3817(4) 0.4502(2) 0.4373(2) 0.0288(13) Uani 1 1 d . . . . .
C17 C 0.3253(4) 0.4917(2) 0.4253(2) 0.0307(14) Uani 1 1 d . . . . .
C18 C 0.2284(5) 0.5306(3) 0.3481(3) 0.0424(18) Uani 1 1 d . . . . .
H18A H 0.198803 0.518386 0.315998 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.266164 0.558650 0.345363 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.186124 0.542163 0.364546 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.2796(5) 0.4260(3) 0.3061(3) 0.0464(19) Uani 1 1 d . . . . .
H19A H 0.255144 0.392189 0.305429 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.329140 0.424872 0.292670 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.236361 0.448911 0.287045 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.4199(5) 0.3748(3) 0.3882(3) 0.0359(15) Uani 1 1 d . . . . .
H20A H 0.459372 0.365207 0.419019 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.452579 0.381548 0.364802 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.379380 0.347331 0.376550 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.4437(4) 0.4399(3) 0.4851(3) 0.0348(15) Uani 1 1 d . . . . .
H21A H 0.425924 0.458453 0.510138 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.501129 0.450871 0.484355 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.444458 0.403803 0.491909 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.3191(5) 0.5347(3) 0.4594(3) 0.0384(16) Uani 1 1 d . . . . .
H22A H 0.262378 0.550366 0.448792 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.363315 0.559785 0.459330 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.327480 0.521350 0.491981 0.058 Uiso 1 1 calc GR . . . .
C23 C 0.0716(4) 0.3748(3) 0.4270(3) 0.0384(16) Uani 1 1 d . . . . .
C24 C 0.0788(4) 0.4229(3) 0.4493(3) 0.0384(17) Uani 1 1 d . . . . .
C25 C 0.0743(4) 0.4595(3) 0.4140(3) 0.0353(15) Uani 1 1 d . . . . .
C26 C 0.0619(4) 0.4345(3) 0.3689(2) 0.0322(14) Uani 1 1 d . . . . .
C27 C 0.0628(4) 0.3823(3) 0.3780(3) 0.0345(15) Uani 1 1 d . . . . .
C28 C 0.0721(6) 0.3243(3) 0.4514(4) 0.061(2) Uani 1 1 d . . . . .
H28A H 0.110432 0.301202 0.440673 0.092 Uiso 1 1 calc GR . . . .
H28B H 0.013941 0.310388 0.443009 0.092 Uiso 1 1 calc GR . . . .
H28C H 0.092254 0.328629 0.486296 0.092 Uiso 1 1 calc GR . . . .
C29 C 0.0856(7) 0.4318(5) 0.5015(3) 0.071(3) Uani 1 1 d . . . . .
H29A H 0.122755 0.406133 0.520840 0.106 Uiso 1 1 calc GR . . . .
H29B H 0.028472 0.429816 0.506907 0.106 Uiso 1 1 calc GR . . . .
H29C H 0.109978 0.465204 0.510699 0.106 Uiso 1 1 calc GR . . . .
C30 C 0.0702(5) 0.5157(3) 0.4217(4) 0.055(2) Uani 1 1 d . . . . .
H30A H 0.118339 0.525937 0.448521 0.082 Uiso 1 1 calc GR . . . .
H30B H 0.016130 0.524111 0.429068 0.082 Uiso 1 1 calc GR . . . .
H30C H 0.073426 0.533415 0.392478 0.082 Uiso 1 1 calc GR . . . .
C31 C 0.0418(5) 0.4587(3) 0.3194(3) 0.0460(18) Uani 1 1 d . . . . .
H31A H 0.058314 0.494303 0.322722 0.069 Uiso 1 1 calc GR . . . .
H31B H -0.019706 0.455994 0.303974 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.073962 0.441528 0.299759 0.069 Uiso 1 1 calc GR . . . .
C32 C 0.0535(6) 0.3412(3) 0.3409(3) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.067264 0.354667 0.312210 0.087 Uiso 1 1 calc GR . . . .
H32B H -0.005529 0.328652 0.332160 0.087 Uiso 1 1 calc GR . . . .
H32C H 0.092846 0.313589 0.354113 0.087 Uiso 1 1 calc GR . . . .
C33 C 0.4838(4) 0.2134(3) 0.3348(3) 0.0359(16) Uani 1 1 d . . . . .
C34 C 0.4310(5) 0.2347(3) 0.2930(3) 0.0391(16) Uani 1 1 d . . . . .
C35 C 0.4034(5) 0.1954(3) 0.2587(2) 0.0395(16) Uani 1 1 d . . . . .
C36 C 0.4390(5) 0.1498(3) 0.2800(3) 0.0399(17) Uani 1 1 d . . . . .
C37 C 0.4890(5) 0.1609(3) 0.3270(3) 0.0409(17) Uani 1 1 d . . . . .
C38 C 0.5295(5) 0.2423(3) 0.3794(3) 0.051(2) Uani 1 1 d . . . . .
H38A H 0.502609 0.275359 0.379127 0.077 Uiso 1 1 calc GR . . . .
H38B H 0.589829 0.246590 0.379975 0.077 Uiso 1 1 calc GR . . . .
H38C H 0.525540 0.223592 0.407997 0.077 Uiso 1 1 calc GR . . . .
C39 C 0.4066(7) 0.2896(3) 0.2836(3) 0.058(2) Uani 1 1 d . . . . .
H39A H 0.349698 0.295268 0.288489 0.086 Uiso 1 1 calc GR . . . .
H39B H 0.405589 0.298128 0.250456 0.086 Uiso 1 1 calc GR . . . .
H39C H 0.448679 0.310770 0.305808 0.086 Uiso 1 1 calc GR . . . .
C40 C 0.3531(6) 0.2028(4) 0.2073(3) 0.060(2) Uani 1 1 d . . . . .
H40A H 0.337992 0.169909 0.191952 0.090 Uiso 1 1 calc GR . . . .
H40B H 0.387860 0.221539 0.190076 0.090 Uiso 1 1 calc GR . . . .
H40C H 0.300679 0.221681 0.206229 0.090 Uiso 1 1 calc GR . . . .
C41 C 0.4356(6) 0.0997(3) 0.2550(3) 0.055(2) Uani 1 1 d . . . . .
H41A H 0.448185 0.072708 0.278993 0.083 Uiso 1 1 calc GR . . . .
H41B H 0.478132 0.099145 0.236387 0.083 Uiso 1 1 calc GR . . . .
H41C H 0.378278 0.094624 0.233384 0.083 Uiso 1 1 calc GR . . . .
C42 C 0.5413(6) 0.1241(4) 0.3630(3) 0.059(2) Uani 1 1 d . . . . .
H42A H 0.509294 0.114724 0.386124 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.595654 0.139801 0.380043 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.552732 0.093953 0.346203 0.088 Uiso 1 1 calc GR . . . .
C43 C 0.1694(5) 0.1625(3) 0.3463(3) 0.0411(17) Uani 1 1 d . . . . .
C44 C 0.2061(5) 0.1149(3) 0.3489(3) 0.0423(17) Uani 1 1 d . . . . .
C45 C 0.2142(5) 0.1021(2) 0.3028(2) 0.0350(15) Uani 1 1 d . . . . .
C46 C 0.1812(5) 0.1423(2) 0.2715(3) 0.0347(15) Uani 1 1 d . . . . .
C47 C 0.1547(5) 0.1803(3) 0.2985(3) 0.0367(16) Uani 1 1 d . . . . .
C48 C 0.1454(6) 0.1912(4) 0.3865(3) 0.056(2) Uani 1 1 d . . . . .
H48A H 0.174501 0.176154 0.417541 0.084 Uiso 1 1 calc GR . . . .
H48B H 0.083222 0.189518 0.381851 0.084 Uiso 1 1 calc GR . . . .
H48C H 0.162911 0.226475 0.386032 0.084 Uiso 1 1 calc GR . . . .
C49 C 0.2297(7) 0.0819(4) 0.3927(3) 0.063(3) Uani 1 1 d . . . . .
H49A H 0.201684 0.049053 0.385157 0.095 Uiso 1 1 calc GR . . . .
H49B H 0.210711 0.097709 0.418781 0.095 Uiso 1 1 calc GR . . . .
H49C H 0.291965 0.077243 0.402847 0.095 Uiso 1 1 calc GR . . . .
C50 C 0.2478(5) 0.0530(3) 0.2896(3) 0.0423(17) Uani 1 1 d . . . . .
H50A H 0.251594 0.054589 0.256350 0.063 Uiso 1 1 calc GR . . . .
H50B H 0.209026 0.025734 0.292841 0.063 Uiso 1 1 calc GR . . . .
H50C H 0.304894 0.046683 0.311085 0.063 Uiso 1 1 calc GR . . . .
C51 C 0.1667(6) 0.1423(3) 0.2178(3) 0.0459(19) Uani 1 1 d . . . . .
H51A H 0.166274 0.177031 0.206378 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.111608 0.126315 0.202653 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.212896 0.123563 0.209499 0.069 Uiso 1 1 calc GR . . . .
C52 C 0.1192(6) 0.2312(3) 0.2803(3) 0.053(2) Uani 1 1 d . . . . .
H52A H 0.154517 0.257622 0.299638 0.079 Uiso 1 1 calc GR . . . .
H52B H 0.060231 0.234126 0.282850 0.079 Uiso 1 1 calc GR . . . .
H52C H 0.119819 0.234968 0.246664 0.079 Uiso 1 1 calc GR . . . .
C53 C 0.6421(6) 0.1888(3) 0.5987(3) 0.053(2) Uani 1 1 d . . . . .
C54 C 0.6205(5) 0.1665(3) 0.5540(3) 0.0457(18) Uani 1 1 d . . . . .
C55 C 0.6220(7) 0.1148(3) 0.5581(3) 0.059(2) Uani 1 1 d . . . . .
C56 C 0.6468(6) 0.1051(4) 0.6103(4) 0.071(3) Uani 1 1 d . . . . .
C57 C 0.6565(6) 0.1519(4) 0.6327(3) 0.057(2) Uani 1 1 d . . . . .
C58 C 0.6513(7) 0.2451(4) 0.6091(4) 0.074(3) Uani 1 1 d . . . . .
H58A H 0.616734 0.263838 0.581478 0.111 Uiso 1 1 calc GR . . . .
H58B H 0.711583 0.254814 0.615005 0.111 Uiso 1 1 calc GR . . . .
H58C H 0.631450 0.252784 0.637559 0.111 Uiso 1 1 calc GR . . . .
C59 C 0.6078(6) 0.1941(4) 0.5051(3) 0.063(2) Uani 1 1 d . . . . .
H59A H 0.556869 0.180660 0.481936 0.094 Uiso 1 1 calc GR . . . .
H59B H 0.658228 0.188675 0.493029 0.094 Uiso 1 1 calc GR . . . .
H59C H 0.600278 0.230162 0.509517 0.094 Uiso 1 1 calc GR . . . .
C60 C 0.6100(11) 0.0771(5) 0.5184(5) 0.113(5) Uani 1 1 d . . . . .
H60A H 0.594925 0.044399 0.529586 0.169 Uiso 1 1 calc GR . . . .
H60B H 0.663253 0.073873 0.508624 0.169 Uiso 1 1 calc GR . . . .
H60C H 0.563812 0.088246 0.490887 0.169 Uiso 1 1 calc GR . . . .
C61 C 0.6747(9) 0.0544(5) 0.6323(5) 0.099(4) Uani 1 1 d . . . . .
H61A H 0.670516 0.053950 0.665482 0.149 Uiso 1 1 calc GR . . . .
H61B H 0.734125 0.048107 0.631856 0.149 Uiso 1 1 calc GR . . . .
H61C H 0.637567 0.028232 0.613730 0.149 Uiso 1 1 calc GR . . . .
C62 C 0.6864(8) 0.1595(6) 0.6875(4) 0.097(4) Uani 1 1 d . . . . .
H62A H 0.660768 0.190327 0.696132 0.145 Uiso 1 1 calc GR . . . .
H62B H 0.749014 0.162434 0.697570 0.145 Uiso 1 1 calc GR . . . .
H62C H 0.668543 0.130679 0.703599 0.145 Uiso 1 1 calc GR . . . .
C63 C 0.3347(7) 0.0993(4) 0.5832(3) 0.065(3) Uani 1 1 d . . . . .
C64 C 0.3424(5) 0.1333(3) 0.6206(3) 0.0481(19) Uani 1 1 d . . . . .
C65 C 0.4127(5) 0.1183(3) 0.6583(3) 0.0441(18) Uani 1 1 d . . . . .
C66 C 0.4456(7) 0.0731(3) 0.6460(3) 0.054(2) Uani 1 1 d . . . . .
C67 C 0.3973(8) 0.0610(3) 0.5989(4) 0.071(3) Uani 1 1 d . . . . .
C68 C 0.2652(9) 0.1003(6) 0.5360(4) 0.114(6) Uani 1 1 d . . . . .
H68A H 0.250598 0.135286 0.526478 0.171 Uiso 1 1 calc GR . . . .
H68B H 0.214135 0.082894 0.539943 0.171 Uiso 1 1 calc GR . . . .
H68C H 0.285902 0.083404 0.511087 0.171 Uiso 1 1 calc GR . . . .
C69 C 0.2860(7) 0.1778(4) 0.6242(5) 0.079(3) Uani 1 1 d . . . . .
H69A H 0.321714 0.207687 0.634209 0.119 Uiso 1 1 calc GR . . . .
H69B H 0.254162 0.170503 0.647933 0.119 Uiso 1 1 calc GR . . . .
H69C H 0.245540 0.183960 0.592839 0.119 Uiso 1 1 calc GR . . . .
C70 C 0.4441(8) 0.1438(4) 0.7063(3) 0.072(3) Uani 1 1 d . . . . .
H70A H 0.411450 0.174860 0.706475 0.108 Uiso 1 1 calc R . . . .
H70B H 0.436235 0.121292 0.731647 0.108 Uiso 1 1 calc R . . . .
H70C H 0.505039 0.151987 0.712087 0.108 Uiso 1 1 calc R . . . .
C71 C 0.5083(8) 0.0396(4) 0.6818(4) 0.089(4) Uani 1 1 d . . . . .
H71A H 0.534297 0.015355 0.664251 0.133 Uiso 1 1 calc GR . . . .
H71B H 0.477633 0.021476 0.701624 0.133 Uiso 1 1 calc GR . . . .
H71C H 0.553321 0.060443 0.702350 0.133 Uiso 1 1 calc GR . . . .
C72 C 0.4085(14) 0.0145(4) 0.5711(5) 0.138(8) Uani 1 1 d . . . . .
H72A H 0.380658 0.019616 0.536868 0.207 Uiso 1 1 calc GR . . . .
H72B H 0.382394 -0.014405 0.582835 0.207 Uiso 1 1 calc GR . . . .
H72C H 0.469724 0.008090 0.575505 0.207 Uiso 1 1 calc GR . . . .
C73 C 0.4904(5) 0.5271(3) 0.6888(3) 0.0391(17) Uani 1 1 d . . . . .
C74 C 0.4921(5) 0.5561(3) 0.7303(3) 0.0460(19) Uani 1 1 d . . . . .
C75 C 0.4340(5) 0.5954(3) 0.7159(4) 0.052(2) Uani 1 1 d . . . . .
C76 C 0.3964(5) 0.5920(3) 0.6664(3) 0.050(2) Uani 1 1 d . . . . .
C77 C 0.4314(5) 0.5491(3) 0.6497(3) 0.0394(16) Uani 1 1 d . . . . .
C78 C 0.5452(5) 0.4813(3) 0.6871(4) 0.056(2) Uani 1 1 d . . . . .
H78A H 0.551079 0.461134 0.716174 0.084 Uiso 1 1 calc GR . . . .
H78B H 0.602023 0.492129 0.685067 0.084 Uiso 1 1 calc GR . . . .
H78C H 0.518048 0.460960 0.658785 0.084 Uiso 1 1 calc GR . . . .
C79 C 0.5532(6) 0.5497(5) 0.7791(3) 0.070(3) Uani 1 1 d . . . . .
H79A H 0.525368 0.560261 0.803743 0.104 Uiso 1 1 calc GR . . . .
H79B H 0.604299 0.570308 0.781389 0.104 Uiso 1 1 calc GR . . . .
H79C H 0.569941 0.514210 0.784050 0.104 Uiso 1 1 calc GR . . . .
C80 C 0.4215(7) 0.6382(4) 0.7495(5) 0.082(4) Uani 1 1 d . . . . .
H80A H 0.398613 0.667940 0.730394 0.123 Uiso 1 1 calc GR . . . .
H80B H 0.476768 0.646462 0.772005 0.123 Uiso 1 1 calc GR . . . .
H80C H 0.381294 0.627247 0.767560 0.123 Uiso 1 1 calc GR . . . .
C81 C 0.3430(7) 0.6306(4) 0.6327(4) 0.072(3) Uani 1 1 d . . . . .
H81A H 0.296301 0.613584 0.609276 0.108 Uiso 1 1 calc GR . . . .
H81B H 0.379187 0.648456 0.615762 0.108 Uiso 1 1 calc GR . . . .
H81C H 0.318959 0.654704 0.651241 0.108 Uiso 1 1 calc GR . . . .
C82 C 0.4127(6) 0.5321(4) 0.5982(3) 0.054(2) Uani 1 1 d . . . . .
H82A H 0.433990 0.497742 0.596983 0.081 Uiso 1 1 calc GR . . . .
H82B H 0.441145 0.554676 0.580437 0.081 Uiso 1 1 calc GR . . . .
H82C H 0.350675 0.532833 0.583555 0.081 Uiso 1 1 calc GR . . . .
C83 C 0.1981(5) 0.4834(3) 0.7339(3) 0.050(2) Uani 1 1 d . . . . .
C84 C 0.1752(5) 0.4798(3) 0.6844(3) 0.0439(18) Uani 1 1 d . . . . .
C85 C 0.1730(5) 0.5278(3) 0.6639(3) 0.0461(19) Uani 1 1 d . . . . .
C86 C 0.1964(5) 0.5630(3) 0.7027(3) 0.048(2) Uani 1 1 d . . . . .
C87 C 0.2129(5) 0.5352(3) 0.7459(3) 0.051(2) Uani 1 1 d . . . . .
C88 C 0.1990(7) 0.4413(4) 0.7683(4) 0.068(3) Uani 1 1 d . . . . .
H88A H 0.233620 0.413522 0.761349 0.103 Uiso 1 1 calc GR . . . .
H88B H 0.140306 0.429684 0.764926 0.103 Uiso 1 1 calc GR . . . .
H88C H 0.223783 0.453212 0.801206 0.103 Uiso 1 1 calc GR . . . .
C89 C 0.1464(6) 0.4319(4) 0.6566(4) 0.064(3) Uani 1 1 d . . . . .
H89A H 0.149310 0.436225 0.623345 0.097 Uiso 1 1 calc GR . . . .
H89B H 0.087378 0.424197 0.656847 0.097 Uiso 1 1 calc GR . . . .
H89C H 0.184059 0.404122 0.671488 0.097 Uiso 1 1 calc GR . . . .
C90 C 0.1474(5) 0.5415(4) 0.6108(3) 0.059(2) Uani 1 1 d . . . . .
H90A H 0.177270 0.572205 0.605816 0.088 Uiso 1 1 calc GR . . . .
H90B H 0.085328 0.547017 0.600143 0.088 Uiso 1 1 calc GR . . . .
H90C H 0.162971 0.513896 0.592215 0.088 Uiso 1 1 calc GR . . . .
C91 C 0.1883(7) 0.6189(3) 0.6977(4) 0.069(3) Uani 1 1 d . . . . .
H91A H 0.226669 0.634987 0.725888 0.103 Uiso 1 1 calc GR . . . .
H91B H 0.129039 0.628851 0.695320 0.103 Uiso 1 1 calc GR . . . .
H91C H 0.203972 0.629585 0.668693 0.103 Uiso 1 1 calc GR . . . .
C92 C 0.2416(7) 0.5569(4) 0.7969(4) 0.075(3) Uani 1 1 d . . . . .
H92A H 0.298958 0.544310 0.812949 0.113 Uiso 1 1 calc GR . . . .
H92B H 0.201235 0.546597 0.815016 0.113 Uiso 1 1 calc GR . . . .
H92C H 0.242997 0.593716 0.795159 0.113 Uiso 1 1 calc GR . . . .
C93 C 0.4225(8) 0.4003(4) 0.7568(3) 0.072(3) Uani 1 1 d . U . . .
H93A H 0.469662 0.399690 0.740920 0.086 Uiso 1 1 calc R . . . .
H93B H 0.371313 0.384429 0.735122 0.086 Uiso 1 1 calc R . . . .
C94 C 0.4475(7) 0.3736(4) 0.8025(4) 0.071(3) Uani 1 1 d D U . . .
H94C H 0.412398 0.342714 0.800119 0.085 Uiso 0.3333 1 calc R . P A 2
H94D H 0.508212 0.363144 0.808765 0.085 Uiso 0.3333 1 calc R . P A 2
H94A H 0.488772 0.346232 0.801942 0.085 Uiso 0.6667 1 calc R . P B 1
H94B H 0.397197 0.359491 0.811349 0.085 Uiso 0.6667 1 calc R . P B 1
C95A C 0.4900(11) 0.4168(5) 0.8370(5) 0.063(4) Uani 0.6667 1 d D U P C 1
H95A H 0.494934 0.408206 0.870990 0.076 Uiso 0.6667 1 calc R . P C 1
H95B H 0.547316 0.425502 0.833239 0.076 Uiso 0.6667 1 calc R . P C 1
C96 C 0.4271(7) 0.4581(4) 0.8198(3) 0.061(2) Uani 1 1 d D U . . .
H96C H 0.381200 0.475648 0.830267 0.073 Uiso 0.3333 1 calc R . P C 2
H96D H 0.481152 0.477297 0.830977 0.073 Uiso 0.3333 1 calc R . P C 2
H96A H 0.376504 0.454443 0.832639 0.073 Uiso 0.6667 1 calc R . P C 1
H96B H 0.453482 0.491496 0.829060 0.073 Uiso 0.6667 1 calc R . P C 1
C218 C 0.9696(11) 0.3436(10) 0.6020(9) 0.105(9) Uiso 0.5 1 d D U P D 2
H21D H 0.993414 0.376714 0.598023 0.157 Uiso 0.5 1 calc GR . P D 2
H21E H 1.012424 0.317554 0.601849 0.157 Uiso 0.5 1 calc GR . P D 2
H21F H 0.954128 0.342514 0.632516 0.157 Uiso 0.5 1 calc GR . P D 2
C222 C 0.7452(16) 0.3165(10) 0.4858(9) 0.178(16) Uiso 0.5 1 d DG U P D 2
H222 H 0.695658 0.310375 0.460074 0.213 Uiso 0.5 1 calc R . P D 2
C220 C 0.8092(11) 0.3381(9) 0.5679(7) 0.094(8) Uiso 0.5 1 d DG U P D 2
H220 H 0.803122 0.346872 0.598682 0.112 Uiso 0.5 1 calc R . P D 2
C224 C 0.8980(15) 0.3213(12) 0.5156(8) 0.25(2) Uiso 0.5 1 d DG U P D 2
H224 H 0.953109 0.318391 0.510067 0.296 Uiso 0.5 1 calc R . P D 2
C219 C 0.8910(10) 0.3343(6) 0.5612(7) 0.096(8) Uiso 0.5 1 d DG U P D 2
C221 C 0.7368(11) 0.3294(11) 0.5309(10) 0.142(12) Uiso 0.5 1 d DG U P D 2
H221 H 0.681607 0.332209 0.536296 0.171 Uiso 0.5 1 calc R . P D 2
C223 C 0.826(2) 0.3127(13) 0.4783(7) 0.28(2) Uiso 0.5 1 d DG U P D 2
H223 H 0.831568 0.304002 0.447453 0.342 Uiso 0.5 1 calc R . P D 2
C95B C 0.438(3) 0.4007(16) 0.8392(13) 0.087(10) Uani 0.3333 1 d . U P C 2
H95C H 0.489597 0.397579 0.866868 0.105 Uiso 0.3333 1 calc R . P C 2
H95D H 0.387407 0.389727 0.849212 0.105 Uiso 0.3333 1 calc R . P C 2
C97 C 0.1070(14) 0.2898(9) 0.7177(7) 0.104(7) Uiso 0.6667 1 d D U P E 1
H97A H 0.072769 0.259163 0.708821 0.157 Uiso 0.6667 1 calc GR . P E 1
H97B H 0.122469 0.303041 0.689437 0.157 Uiso 0.6667 1 calc GR . P E 1
H97C H 0.073544 0.315051 0.729554 0.157 Uiso 0.6667 1 calc GR . P E 1
C98 C 0.1860(6) 0.2780(5) 0.7558(4) 0.067(4) Uiso 0.6667 1 d . U P E 1
C103 C 0.1840(7) 0.2811(5) 0.8035(4) 0.080(7) Uiso 0.6667 1 d DG U P E 1
H103 H 0.132828 0.290933 0.811213 0.096 Uiso 0.6667 1 calc R . P E 1
C102 C 0.2570(9) 0.2700(6) 0.8401(3) 0.106(6) Uiso 0.6667 1 d G U P E 1
H102 H 0.255671 0.272134 0.872680 0.127 Uiso 0.6667 1 calc R . P E 1
C101 C 0.3320(7) 0.2556(6) 0.8288(4) 0.102(6) Uiso 0.6667 1 d G U P E 1
H101 H 0.381832 0.247989 0.853796 0.123 Uiso 0.6667 1 calc R . P E 1
C100 C 0.3339(6) 0.2524(5) 0.7811(5) 0.082(5) Uiso 0.6667 1 d G U P E 1
H100 H 0.385151 0.242642 0.773444 0.099 Uiso 0.6667 1 calc R . P E 1
C99 C 0.2610(7) 0.2636(5) 0.7446(4) 0.077(4) Uiso 0.6667 1 d DG U P E 1
H99 H 0.262309 0.261441 0.711976 0.092 Uiso 0.6667 1 calc R . P E 1
C104 C -0.1303(13) 0.0517(7) 0.5750(8) 0.110(7) Uiso 0.6667 1 d D U P F 1
H10A H -0.164651 0.041726 0.596689 0.165 Uiso 0.6667 1 calc GR . P F 1
H10B H -0.085897 0.026401 0.575887 0.165 Uiso 0.6667 1 calc GR . P F 1
H10C H -0.167379 0.054457 0.542146 0.165 Uiso 0.6667 1 calc GR . P F 1
C105 C -0.0910(9) 0.0991(5) 0.5897(7) 0.097(6) Uiso 0.6667 1 d D U P F 1
C110 C -0.1415(9) 0.1415(6) 0.5894(8) 0.124(8) Uiso 0.6667 1 d DG U P F 1
H110 H -0.202116 0.138412 0.581372 0.149 Uiso 0.6667 1 calc R . P F 1
C109 C -0.1033(13) 0.1883(5) 0.6009(9) 0.146(9) Uiso 0.6667 1 d G U P F 1
H109 H -0.137744 0.217218 0.600753 0.175 Uiso 0.6667 1 calc R . P F 1
C108 C -0.0145(14) 0.1927(6) 0.6127(10) 0.180(11) Uiso 0.6667 1 d G U P F 1
H108 H 0.011586 0.224711 0.620566 0.216 Uiso 0.6667 1 calc R . P F 1
C107 C 0.0359(9) 0.1504(7) 0.6130(9) 0.140(9) Uiso 0.6667 1 d G U P F 1
H107 H 0.096546 0.153397 0.620998 0.168 Uiso 0.6667 1 calc R . P F 1
C106 C -0.0023(9) 0.1035(6) 0.6014(7) 0.110(6) Uiso 0.6667 1 d DG U P F 1
H106 H 0.032175 0.074590 0.601617 0.132 Uiso 0.6667 1 calc R . P F 1
C212 C -0.0773(16) 0.1165(8) 0.4627(9) 0.117(9) Uiso 0.5 1 d . U P G 2
C213 C -0.1656(17) 0.1212(7) 0.4449(10) 0.134(10) Uiso 0.5 1 d G U P G 2
H213 H -0.192216 0.153018 0.444983 0.161 Uiso 0.5 1 calc R . P G 2
C214 C -0.2151(11) 0.0792(10) 0.4270(9) 0.124(9) Uiso 0.5 1 d G U P G 2
H214 H -0.275442 0.082360 0.414826 0.148 Uiso 0.5 1 calc R . P G 2
C215 C -0.1762(15) 0.0326(8) 0.4268(10) 0.112(8) Uiso 0.5 1 d G U P G 2
H215 H -0.209998 0.003895 0.414591 0.134 Uiso 0.5 1 calc R . P G 2
C216 C -0.0879(16) 0.0279(8) 0.4446(11) 0.118(9) Uiso 0.5 1 d G U P G 2
H216 H -0.061327 -0.003912 0.444512 0.142 Uiso 0.5 1 calc R . P G 2
C217 C -0.0385(11) 0.0699(10) 0.4625(10) 0.118(9) Uiso 0.5 1 d G U P G 2
H217 H 0.021901 0.066746 0.474669 0.141 Uiso 0.5 1 calc R . P G 2
C111 C 0.017(2) 0.1296(16) 0.4782(15) 0.21(2) Uiso 0.5 1 d D U P H 1
H11A H 0.054020 0.131298 0.456503 0.308 Uiso 0.5 1 calc GR . P H 1
H11B H 0.046942 0.112335 0.507895 0.308 Uiso 0.5 1 calc GR . P H 1
H11C H 0.001854 0.163801 0.485873 0.308 Uiso 0.5 1 calc GR . P H 1
C112 C -0.0636(17) 0.1012(10) 0.4543(10) 0.191(18) Uiso 0.5 1 d DG U P H 1
C113 C -0.0656(18) 0.0487(10) 0.4555(12) 0.126(11) Uiso 0.5 1 d DG U P H 1
H113 H -0.015495 0.030658 0.471424 0.151 Uiso 0.5 1 calc R . P H 1
C114 C -0.140(2) 0.0228(10) 0.4336(14) 0.162(14) Uiso 0.5 1 d DG U P H 1
H114 H -0.139835 -0.012972 0.434562 0.195 Uiso 0.5 1 calc R . P H 1
C115 C -0.2132(18) 0.0484(15) 0.4104(12) 0.169(16) Uiso 0.5 1 d DG U P H 1
H115 H -0.264009 0.030342 0.395614 0.203 Uiso 0.5 1 calc R . P H 1
C116 C -0.2125(18) 0.1006(15) 0.4089(13) 0.25(2) Uiso 0.5 1 d DG U P H 1
H116 H -0.262852 0.118476 0.392912 0.301 Uiso 0.5 1 calc R . P H 1
C117 C -0.138(2) 0.1263(10) 0.4306(13) 0.27(3) Uiso 0.5 1 d DG U P H 1
H117 H -0.138336 0.162006 0.429396 0.329 Uiso 0.5 1 calc R . P H 1
C118 C 0.7989(17) 0.2786(10) 0.4667(7) 0.157(15) Uiso 0.5 1 d D U P I 1
H11D H 0.744016 0.262770 0.466182 0.235 Uiso 0.5 1 calc GR . P I 1
H11E H 0.839314 0.252872 0.462091 0.235 Uiso 0.5 1 calc GR . P I 1
H11F H 0.790296 0.303578 0.440929 0.235 Uiso 0.5 1 calc GR . P I 1
C119 C 0.8345(11) 0.3041(6) 0.5144(5) 0.127(10) Uiso 0.5 1 d DG U P I 1
C120 C 0.7806(8) 0.3257(7) 0.5393(6) 0.087(7) Uiso 0.5 1 d DG U P I 1
H120 H 0.720339 0.324008 0.525879 0.105 Uiso 0.5 1 calc R . P I 1
C121 C 0.8124(10) 0.3494(7) 0.5827(6) 0.086(7) Uiso 0.5 1 d DG U P I 1
H121 H 0.774389 0.363858 0.599025 0.103 Uiso 0.5 1 calc R . P I 1
C122 C 0.9005(10) 0.3519(7) 0.6027(5) 0.083(6) Uiso 0.5 1 d DG U P I 1
H122 H 0.922997 0.368202 0.632680 0.100 Uiso 0.5 1 calc R . P I 1
C123 C 0.9551(8) 0.3307(8) 0.5786(7) 0.106(9) Uiso 0.5 1 d DG U P I 1
H123 H 1.015289 0.332294 0.592244 0.128 Uiso 0.5 1 calc R . P I 1
C124 C 0.9227(10) 0.3072(7) 0.5350(7) 0.112(9) Uiso 0.5 1 d DG U P I 1
H124 H 0.960935 0.292828 0.518763 0.135 Uiso 0.5 1 calc R . P I 1
C211 C -0.038(3) 0.1650(15) 0.4749(16) 0.147(13) Uiso 0.5 1 d . U P G 2
H21G H -0.079918 0.191559 0.462566 0.221 Uiso 0.5 1 calc GR . P G 2
H21H H 0.010447 0.168543 0.460652 0.221 Uiso 0.5 1 calc GR . P G 2
H21I H -0.016969 0.167973 0.509945 0.221 Uiso 0.5 1 calc GR . P G 2
C204 C -0.036(4) 0.0454(13) 0.5799(19) 0.141(19) Uiso 0.3333 1 d D U P J 2
H20D H -0.080040 0.025819 0.589468 0.211 Uiso 0.3333 1 calc GR . P J 2
H20E H 0.020462 0.030931 0.594522 0.211 Uiso 0.3333 1 calc GR . P J 2
H20F H -0.047328 0.044727 0.544806 0.211 Uiso 0.3333 1 calc GR . P J 2
C205 C -0.038(2) 0.0991(13) 0.5964(12) 0.25(3) Uiso 0.3333 1 d DG U P J 2
C206 C 0.037(2) 0.1269(16) 0.6126(18) 0.136(17) Uiso 0.3333 1 d DG U P J 2
H206 H 0.090068 0.111731 0.613002 0.164 Uiso 0.3333 1 calc R . P J 2
C207 C 0.036(3) 0.1758(16) 0.628(2) 0.17(2) Uiso 0.3333 1 d DG U P J 2
H207 H 0.087652 0.194108 0.639064 0.210 Uiso 0.3333 1 calc R . P J 2
C208 C -0.042(4) 0.1983(13) 0.6276(19) 0.21(3) Uiso 0.3333 1 d DG U P J 2
H208 H -0.043480 0.232032 0.638260 0.255 Uiso 0.3333 1 calc R . P J 2
C209 C -0.117(3) 0.1714(18) 0.612(2) 0.19(2) Uiso 0.3333 1 d DG U P J 2
H209 H -0.170458 0.186736 0.611104 0.224 Uiso 0.3333 1 calc R . P J 2
C210 C -0.116(2) 0.1223(17) 0.5962(18) 0.17(2) Uiso 0.3333 1 d DG U P J 2
H210 H -0.167743 0.104148 0.585437 0.209 Uiso 0.3333 1 calc R . P J 2
C297 C 0.3477(15) 0.2560(12) 0.8536(7) 0.100(12) Uiso 0.3333 1 d D U P K 2
H29D H 0.371763 0.222226 0.853288 0.150 Uiso 0.3333 1 calc GR . P K 2
H29E H 0.322777 0.259106 0.880868 0.150 Uiso 0.3333 1 calc GR . P K 2
H29F H 0.393234 0.281105 0.856593 0.150 Uiso 0.3333 1 calc GR . P K 2
C298 C 0.2792(11) 0.2647(7) 0.8075(6) 0.071(8) Uiso 0.3333 1 d DG U P K 2
C200 C 0.2327(15) 0.2642(9) 0.7206(6) 0.074(8) Uiso 0.3333 1 d DG U P K 2
H200 H 0.244785 0.258042 0.690674 0.089 Uiso 0.3333 1 calc R . P K 2
C201 C 0.1525(13) 0.2815(9) 0.7220(7) 0.092(11) Uiso 0.3333 1 d DG U P K 2
H201 H 0.109321 0.287361 0.693028 0.110 Uiso 0.3333 1 calc R . P K 2
C202 C 0.1357(11) 0.2902(10) 0.7658(8) 0.082(9) Uiso 0.3333 1 d DG U P K 2
H202 H 0.080662 0.301761 0.766864 0.098 Uiso 0.3333 1 calc R . P K 2
C203 C 0.1982(13) 0.2821(9) 0.8081(7) 0.070(12) Uiso 0.3333 1 d DG U P K 2
H203 H 0.186020 0.288378 0.837960 0.084 Uiso 0.3333 1 calc R . P K 2
C299 C 0.2948(12) 0.2560(8) 0.7630(7) 0.054(6) Uiso 0.3333 1 d DG U P K 2
H299 H 0.349560 0.244132 0.761910 0.064 Uiso 0.3333 1 calc R . P K 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Re2 2.9342(3) . ?
Re1 C1 2.188(6) . ?
Re1 C4 2.164(7) . ?
Re1 C5 1.972(7) . ?
Re1 C6 2.052(6) . ?
Re1 C7 1.985(7) . ?
Re1 C8 1.997(7) . ?
Re2 C5 2.547(6) . ?
Re2 C6 2.265(6) . ?
Re2 C9 1.878(7) . ?
Re2 C10 1.958(7) . ?
Re2 C11 2.009(8) . ?
Re2 C12 1.986(7) . ?
Sm1 O1 2.277(4) . ?
Sm1 O6 2.396(4) . ?
Sm1 C13 2.718(6) . ?
Sm1 C14 2.703(6) . ?
Sm1 C15 2.707(6) . ?
Sm1 C16 2.687(6) . ?
Sm1 C17 2.685(6) . ?
Sm1 C23 2.694(7) . ?
Sm1 C24 2.703(6) . ?
Sm1 C25 2.698(6) . ?
Sm1 C26 2.716(6) . ?
Sm1 C27 2.677(7) . ?
Sm2 O2 2.290(4) . ?
Sm2 O3 2.326(4) . ?
Sm2 C33 2.678(7) . ?
Sm2 C34 2.721(7) . ?
Sm2 C35 2.775(7) . ?
Sm2 C36 2.759(7) . ?
Sm2 C37 2.700(8) . ?
Sm2 C43 2.726(7) . ?
Sm2 C44 2.722(7) . ?
Sm2 C45 2.717(7) . ?
Sm2 C46 2.731(7) . ?
Sm2 C47 2.714(7) . ?
Sm3 O4 2.278(4) . ?
Sm3 O5 2.413(5) . ?
Sm3 C53 2.738(9) . ?
Sm3 C54 2.688(9) . ?
Sm3 C55 2.692(9) . ?
Sm3 C56 2.723(9) . ?
Sm3 C57 2.733(10) . ?
Sm3 C63 2.690(9) . ?
Sm3 C64 2.742(8) . ?
Sm3 C65 2.698(7) . ?
Sm3 C66 2.717(8) . ?
Sm3 C67 2.697(9) . ?
Sm4 O9 2.422(5) . ?
Sm4 O13 2.421(5) . ?
Sm4 C73 2.663(7) . ?
Sm4 C74 2.676(7) . ?
Sm4 C75 2.686(8) . ?
Sm4 C76 2.703(8) . ?
Sm4 C77 2.678(7) . ?
Sm4 C83 2.716(8) . ?
Sm4 C84 2.684(7) . ?
Sm4 C85 2.663(8) . ?
Sm4 C86 2.659(8) . ?
Sm4 C87 2.674(7) . ?
O1 C1 1.257(7) . ?
O2 C2 1.314(7) . ?
O3 C3 1.294(8) . ?
O4 C4 1.261(8) . ?
O5 C5 1.192(8) . ?
O6 C6 1.209(8) . ?
O7 C7 1.138(8) . ?
O8 C8 1.133(8) . ?
O9 C9 1.179(8) . ?
O10 C10 1.136(9) . ?
O11 C11 1.137(9) . ?
O12 C12 1.136(9) . ?
O13 C93 1.447(10) . ?
O13 C96 1.461(10) . ?
C1 C2 1.445(9) . ?
C2 C3 1.406(9) . ?
C3 C4 1.460(9) . ?
C13 C14 1.417(10) . ?
C13 C17 1.404(10) . ?
C13 C18 1.500(9) . ?
C14 C15 1.419(9) . ?
C14 C19 1.515(10) . ?
C15 C16 1.416(9) . ?
C15 C20 1.504(9) . ?
C16 C17 1.416(9) . ?
C16 C21 1.498(9) . ?
C17 C22 1.529(9) . ?
C23 C24 1.422(11) . ?
C23 C27 1.399(10) . ?
C23 C28 1.514(11) . ?
C24 C25 1.398(11) . ?
C24 C29 1.499(11) . ?
C25 C26 1.427(10) . ?
C25 C30 1.515(10) . ?
C26 C27 1.409(10) . ?
C26 C31 1.523(10) . ?
C27 C32 1.511(11) . ?
C33 C34 1.401(10) . ?
C33 C37 1.419(10) . ?
C33 C38 1.512(9) . ?
C34 C35 1.427(10) . ?
C34 C39 1.516(11) . ?
C35 C36 1.409(11) . ?
C35 C40 1.505(10) . ?
C36 C37 1.414(11) . ?
C36 C41 1.510(10) . ?
C37 C42 1.511(11) . ?
C43 C44 1.391(11) . ?
C43 C47 1.418(11) . ?
C43 C48 1.524(10) . ?
C44 C45 1.414(10) . ?
C44 C49 1.504(11) . ?
C45 C46 1.409(9) . ?
C45 C50 1.502(10) . ?
C46 C47 1.412(10) . ?
C46 C51 1.506(10) . ?
C47 C52 1.508(10) . ?
C53 C54 1.377(12) . ?
C53 C57 1.363(13) . ?
C53 C58 1.526(13) . ?
C54 C55 1.380(11) . ?
C54 C59 1.554(12) . ?
C55 C56 1.476(14) . ?
C55 C60 1.496(14) . ?
C56 C57 1.393(14) . ?
C56 C61 1.505(13) . ?
C57 C62 1.540(14) . ?
C63 C64 1.389(14) . ?
C63 C67 1.422(16) . ?
C63 C68 1.519(14) . ?
C64 C65 1.407(11) . ?
C64 C69 1.514(13) . ?
C65 C66 1.398(12) . ?
C65 C70 1.506(12) . ?
C66 C67 1.414(13) . ?
C66 C71 1.528(12) . ?
C67 C72 1.512(14) . ?
C73 C74 1.419(10) . ?
C73 C77 1.399(11) . ?
C73 C78 1.515(11) . ?
C74 C75 1.393(12) . ?
C74 C79 1.501(13) . ?
C75 C76 1.400(13) . ?
C75 C80 1.544(11) . ?
C76 C77 1.415(11) . ?
C76 C81 1.516(13) . ?
C77 C82 1.506(11) . ?
C83 C84 1.381(12) . ?
C83 C87 1.424(12) . ?
C83 C88 1.492(13) . ?
C84 C85 1.404(11) . ?
C84 C89 1.512(12) . ?
C85 C86 1.430(12) . ?
C85 C90 1.522(12) . ?
C86 C87 1.414(13) . ?
C86 C91 1.495(12) . ?
C87 C92 1.534(13) . ?
C93 C94 1.459(13) . ?
C94 C95A 1.556(15) . ?
C94 C95B 1.32(4) . ?
C95A C96 1.491(14) . ?
C96 C95B 1.62(4) . ?
C218 C219 1.5057 . ?
C222 C221 1.3902 . ?
C222 C223 1.3816 . ?
C220 C219 1.3914 . ?
C220 C221 1.3782 . ?
C224 C219 1.3966 . ?
C224 C223 1.3805 . ?
C97 C98 1.48(2) . ?
C98 C103 1.3900 . ?
C98 C99 1.3900 . ?
C103 C102 1.3900 . ?
C102 C101 1.3900 . ?
C101 C100 1.3900 . ?
C100 C99 1.3900 . ?
C104 C105 1.423(16) . ?
C105 C110 1.3900 . ?
C105 C106 1.3900 . ?
C110 C109 1.3900 . ?
C109 C108 1.3900 . ?
C108 C107 1.3900 . ?
C107 C106 1.3900 . ?
C212 C213 1.3900 . ?
C212 C217 1.3900 . ?
C212 C211 1.44(4) . ?
C213 C214 1.3900 . ?
C214 C215 1.3900 . ?
C215 C216 1.3900 . ?
C216 C217 1.3900 . ?
C111 C112 1.5052 . ?
C112 C113 1.3949 . ?
C112 C117 1.3925 . ?
C113 C114 1.3802 . ?
C114 C115 1.3807 . ?
C115 C116 1.3887 . ?
C116 C117 1.3783 . ?
C118 C119 1.5046 . ?
C119 C120 1.3931 . ?
C119 C124 1.3953 . ?
C120 C121 1.3755 . ?
C121 C122 1.3900 . ?
C122 C123 1.3824 . ?
C123 C124 1.3791 . ?
C204 C205 1.5065 . ?
C205 C206 1.3925 . ?
C205 C210 1.3949 . ?
C206 C207 1.3774 . ?
C207 C208 1.3892 . ?
C208 C209 1.3817 . ?
C209 C210 1.3796 . ?
C297 C298 1.5074 . ?
C298 C203 1.3936 . ?
C298 C299 1.3919 . ?
C200 C201 1.3897 . ?
C200 C299 1.3790 . ?
C201 C202 1.3827 . ?
C202 C203 1.3794 . ?

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
_geom_angle_publ_flag
C1 Re1 Re2 138.69(16) . . ?
C4 Re1 Re2 146.25(17) . . ?
C4 Re1 C1 75.0(2) . . ?
C5 Re1 Re2 58.72(18) . . ?
C5 Re1 C1 162.5(2) . . ?
C5 Re1 C4 87.6(3) . . ?
C5 Re1 C6 109.0(3) . . ?
C5 Re1 C7 91.0(3) . . ?
C5 Re1 C8 95.5(3) . . ?
C6 Re1 Re2 50.32(17) . . ?
C6 Re1 C1 88.4(2) . . ?
C6 Re1 C4 163.4(2) . . ?
C7 Re1 Re2 97.53(18) . . ?
C7 Re1 C1 85.2(2) . . ?
C7 Re1 C4 84.6(3) . . ?
C7 Re1 C6 95.4(2) . . ?
C7 Re1 C8 166.1(3) . . ?
C8 Re1 Re2 96.37(19) . . ?
C8 Re1 C1 85.0(2) . . ?
C8 Re1 C4 83.3(3) . . ?
C8 Re1 C6 94.2(3) . . ?
C5 Re2 Re1 41.41(16) . . ?
C6 Re2 Re1 44.20(16) . . ?
C6 Re2 C5 85.6(2) . . ?
C9 Re2 Re1 143.8(2) . . ?
C9 Re2 C5 173.6(3) . . ?
C9 Re2 C6 99.6(2) . . ?
C9 Re2 C10 99.4(3) . . ?
C9 Re2 C11 91.1(3) . . ?
C9 Re2 C12 89.6(3) . . ?
C10 Re2 Re1 116.85(19) . . ?
C10 Re2 C5 75.7(2) . . ?
C10 Re2 C6 160.7(2) . . ?
C10 Re2 C11 94.1(3) . . ?
C10 Re2 C12 92.1(3) . . ?
C11 Re2 Re1 87.43(19) . . ?
C11 Re2 C5 85.3(3) . . ?
C11 Re2 C6 89.2(2) . . ?
C12 Re2 Re1 88.2(2) . . ?
C12 Re2 C5 94.5(2) . . ?
C12 Re2 C6 84.3(3) . . ?
C12 Re2 C11 173.5(3) . . ?
O1 Sm1 O6 77.55(15) . . ?
O1 Sm1 C13 126.72(19) . . ?
O1 Sm1 C14 96.93(18) . . ?
O1 Sm1 C15 80.21(18) . . ?
O1 Sm1 C16 97.09(18) . . ?
O1 Sm1 C17 127.01(18) . . ?
O1 Sm1 C23 85.00(19) . . ?
O1 Sm1 C24 112.1(2) . . ?
O1 Sm1 C25 134.35(19) . . ?
O1 Sm1 C26 116.09(19) . . ?
O1 Sm1 C27 87.44(19) . . ?
O6 Sm1 C13 123.51(19) . . ?
O6 Sm1 C14 129.35(18) . . ?
O6 Sm1 C15 100.68(18) . . ?
O6 Sm1 C16 79.85(17) . . ?
O6 Sm1 C17 93.42(19) . . ?
O6 Sm1 C23 87.3(2) . . ?
O6 Sm1 C24 80.11(19) . . ?
O6 Sm1 C25 104.48(19) . . ?
O6 Sm1 C26 129.97(18) . . ?
O6 Sm1 C27 117.09(19) . . ?
C14 Sm1 C13 30.3(2) . . ?
C14 Sm1 C15 30.42(19) . . ?
C14 Sm1 C26 98.1(2) . . ?
C15 Sm1 C13 49.96(19) . . ?
C15 Sm1 C26 128.3(2) . . ?
C16 Sm1 C13 50.4(2) . . ?
C16 Sm1 C14 50.5(2) . . ?
C16 Sm1 C15 30.4(2) . . ?
C16 Sm1 C23 166.1(2) . . ?
C16 Sm1 C24 139.8(2) . . ?
C16 Sm1 C25 128.4(2) . . ?
C16 Sm1 C26 138.0(2) . . ?
C17 Sm1 C13 30.1(2) . . ?
C17 Sm1 C14 50.0(2) . . ?
C17 Sm1 C15 49.92(19) . . ?
C17 Sm1 C16 30.57(19) . . ?
C17 Sm1 C23 147.4(2) . . ?
C17 Sm1 C24 117.6(2) . . ?
C17 Sm1 C25 98.6(2) . . ?
C17 Sm1 C26 109.5(2) . . ?
C23 Sm1 C13 137.4(2) . . ?
C23 Sm1 C14 143.0(2) . . ?
C23 Sm1 C15 161.2(2) . . ?
C23 Sm1 C24 30.6(2) . . ?
C23 Sm1 C25 50.1(2) . . ?
C23 Sm1 C26 49.9(2) . . ?
C24 Sm1 C13 119.2(2) . . ?
C24 Sm1 C14 143.5(2) . . ?
C24 Sm1 C15 167.4(2) . . ?
C24 Sm1 C26 49.9(2) . . ?
C25 Sm1 C13 90.9(2) . . ?
C25 Sm1 C14 113.5(2) . . ?
C25 Sm1 C15 140.8(2) . . ?
C25 Sm1 C24 30.0(2) . . ?
C25 Sm1 C26 30.6(2) . . ?
C26 Sm1 C13 88.1(2) . . ?
C27 Sm1 C13 114.4(2) . . ?
C27 Sm1 C14 112.8(2) . . ?
C27 Sm1 C15 136.6(2) . . ?
C27 Sm1 C16 163.1(2) . . ?
C27 Sm1 C17 139.4(2) . . ?
C27 Sm1 C23 30.2(2) . . ?
C27 Sm1 C24 50.1(2) . . ?
C27 Sm1 C25 50.3(2) . . ?
C27 Sm1 C26 30.3(2) . . ?
O2 Sm2 O3 73.53(16) . . ?
O2 Sm2 C33 85.8(2) . . ?
O2 Sm2 C34 82.1(2) . . ?
O2 Sm2 C35 108.4(2) . . ?
O2 Sm2 C36 131.19(19) . . ?
O2 Sm2 C37 115.4(2) . . ?
O2 Sm2 C43 80.1(2) . . ?
O2 Sm2 C44 106.3(2) . . ?
O2 Sm2 C45 128.7(2) . . ?
O2 Sm2 C46 112.00(19) . . ?
O2 Sm2 C47 83.01(19) . . ?
O3 Sm2 C33 84.9(2) . . ?
O3 Sm2 C34 112.1(2) . . ?
O3 Sm2 C35 133.1(2) . . ?
O3 Sm2 C36 114.8(2) . . ?
O3 Sm2 C37 86.6(2) . . ?
O3 Sm2 C43 87.5(2) . . ?
O3 Sm2 C44 82.2(2) . . ?
O3 Sm2 C45 107.60(19) . . ?
O3 Sm2 C46 131.5(2) . . ?
O3 Sm2 C47 116.8(2) . . ?
C33 Sm2 C34 30.1(2) . . ?
C33 Sm2 C35 49.6(2) . . ?
C33 Sm2 C36 49.9(2) . . ?
C33 Sm2 C37 30.6(2) . . ?
C33 Sm2 C43 165.4(2) . . ?
C33 Sm2 C44 158.9(2) . . ?
C33 Sm2 C45 145.2(2) . . ?
C33 Sm2 C46 141.9(2) . . ?
C33 Sm2 C47 151.2(2) . . ?
C34 Sm2 C35 30.1(2) . . ?
C34 Sm2 C36 49.5(2) . . ?
C34 Sm2 C43 148.4(2) . . ?
C34 Sm2 C44 165.2(2) . . ?
C34 Sm2 C46 116.3(2) . . ?
C36 Sm2 C35 29.5(2) . . ?
C37 Sm2 C34 49.8(2) . . ?
C37 Sm2 C35 49.2(2) . . ?
C37 Sm2 C36 30.0(2) . . ?
C37 Sm2 C43 160.9(2) . . ?
C37 Sm2 C44 131.4(2) . . ?
C37 Sm2 C45 115.9(2) . . ?
C37 Sm2 C46 126.0(2) . . ?
C37 Sm2 C47 154.4(2) . . ?
C43 Sm2 C35 139.4(2) . . ?
C43 Sm2 C36 144.5(2) . . ?
C43 Sm2 C46 49.5(2) . . ?
C44 Sm2 C35 136.1(2) . . ?
C44 Sm2 C36 122.3(2) . . ?
C44 Sm2 C43 29.6(2) . . ?
C44 Sm2 C46 49.5(2) . . ?
C45 Sm2 C34 135.6(2) . . ?
C45 Sm2 C35 106.0(2) . . ?
C45 Sm2 C36 96.1(2) . . ?
C45 Sm2 C43 49.4(2) . . ?
C45 Sm2 C44 30.1(2) . . ?
C45 Sm2 C46 30.0(2) . . ?
C46 Sm2 C35 92.4(2) . . ?
C46 Sm2 C36 97.3(2) . . ?
C47 Sm2 C34 121.6(2) . . ?
C47 Sm2 C35 109.8(2) . . ?
C47 Sm2 C36 124.4(2) . . ?
C47 Sm2 C43 30.2(2) . . ?
C47 Sm2 C44 49.5(2) . . ?
C47 Sm2 C45 49.7(2) . . ?
C47 Sm2 C46 30.1(2) . . ?
O4 Sm3 O5 79.85(15) . . ?
O4 Sm3 C53 99.6(2) . . ?
O4 Sm3 C54 80.6(2) . . ?
O4 Sm3 C55 93.5(3) . . ?
O4 Sm3 C56 125.0(3) . . ?
O4 Sm3 C57 127.3(2) . . ?
O4 Sm3 C63 83.8(2) . . ?
O4 Sm3 C64 95.6(2) . . ?
O4 Sm3 C65 125.6(2) . . ?
O4 Sm3 C66 133.3(2) . . ?
O4 Sm3 C67 105.1(3) . . ?
O5 Sm3 C53 78.9(2) . . ?
O5 Sm3 C54 97.3(2) . . ?
O5 Sm3 C55 126.1(2) . . ?
O5 Sm3 C56 122.2(3) . . ?
O5 Sm3 C57 92.7(2) . . ?
O5 Sm3 C63 100.8(3) . . ?
O5 Sm3 C64 76.3(2) . . ?
O5 Sm3 C65 83.1(2) . . ?
O5 Sm3 C66 112.6(2) . . ?
O5 Sm3 C67 125.7(3) . . ?
C53 Sm3 C64 148.0(3) . . ?
C54 Sm3 C53 29.4(3) . . ?
C54 Sm3 C55 29.7(2) . . ?
C54 Sm3 C56 49.5(3) . . ?
C54 Sm3 C57 48.5(3) . . ?
C54 Sm3 C63 153.5(3) . . ?
C54 Sm3 C64 173.1(2) . . ?
C54 Sm3 C65 153.1(2) . . ?
C54 Sm3 C66 136.8(3) . . ?
C54 Sm3 C67 137.0(3) . . ?
C55 Sm3 C53 49.4(3) . . ?
C55 Sm3 C56 31.6(3) . . ?
C55 Sm3 C57 50.2(3) . . ?
C55 Sm3 C64 157.0(3) . . ?
C55 Sm3 C65 136.7(3) . . ?
C55 Sm3 C66 110.2(3) . . ?
C55 Sm3 C67 107.8(3) . . ?
C56 Sm3 C53 48.6(3) . . ?
C56 Sm3 C57 29.6(3) . . ?
C56 Sm3 C64 136.3(3) . . ?
C57 Sm3 C53 28.8(3) . . ?
C57 Sm3 C64 133.4(3) . . ?
C63 Sm3 C53 176.4(3) . . ?
C63 Sm3 C55 131.8(3) . . ?
C63 Sm3 C56 130.0(3) . . ?
C63 Sm3 C57 148.1(3) . . ?
C63 Sm3 C64 29.6(3) . . ?
C63 Sm3 C65 49.6(3) . . ?
C63 Sm3 C66 50.2(3) . . ?
C63 Sm3 C67 30.6(3) . . ?
C65 Sm3 C53 127.0(3) . . ?
C65 Sm3 C56 107.9(3) . . ?
C65 Sm3 C57 104.6(3) . . ?
C65 Sm3 C64 30.0(2) . . ?
C65 Sm3 C66 29.9(3) . . ?
C66 Sm3 C53 126.5(3) . . ?
C66 Sm3 C56 87.6(3) . . ?
C66 Sm3 C57 97.9(3) . . ?
C66 Sm3 C64 49.6(3) . . ?
C67 Sm3 C53 147.6(3) . . ?
C67 Sm3 C56 99.4(3) . . ?
C67 Sm3 C57 120.5(3) . . ?
C67 Sm3 C64 49.4(3) . . ?
C67 Sm3 C65 49.5(3) . . ?
C67 Sm3 C66 30.3(3) . . ?
O9 Sm4 C73 82.14(19) . . ?
O9 Sm4 C74 112.3(2) . . ?
O9 Sm4 C75 126.9(2) . . ?
O9 Sm4 C76 103.9(2) . . ?
O9 Sm4 C77 77.3(2) . . ?
O9 Sm4 C83 97.0(2) . . ?
O9 Sm4 C84 75.6(2) . . ?
O9 Sm4 C85 86.9(2) . . ?
O9 Sm4 C86 118.0(2) . . ?
O9 Sm4 C87 125.0(2) . . ?
O13 Sm4 O9 88.48(18) . . ?
O13 Sm4 C73 89.7(2) . . ?
O13 Sm4 C74 84.4(3) . . ?
O13 Sm4 C75 109.8(3) . . ?
O13 Sm4 C76 134.3(3) . . ?
O13 Sm4 C77 119.2(2) . . ?
O13 Sm4 C83 80.3(2) . . ?
O13 Sm4 C84 99.9(2) . . ?
O13 Sm4 C85 129.1(2) . . ?
O13 Sm4 C86 124.4(2) . . ?
O13 Sm4 C87 93.7(2) . . ?
C73 Sm4 C74 30.8(2) . . ?
C73 Sm4 C75 50.0(2) . . ?
C73 Sm4 C76 50.2(3) . . ?
C73 Sm4 C77 30.4(2) . . ?
C73 Sm4 C83 169.9(3) . . ?
C73 Sm4 C84 155.4(2) . . ?
C73 Sm4 C85 139.4(3) . . ?
C73 Sm4 C87 152.7(2) . . ?
C74 Sm4 C75 30.1(3) . . ?
C74 Sm4 C76 50.1(3) . . ?
C74 Sm4 C77 50.4(2) . . ?
C74 Sm4 C83 146.4(3) . . ?
C74 Sm4 C84 171.3(2) . . ?
C75 Sm4 C76 30.1(3) . . ?
C75 Sm4 C83 134.2(3) . . ?
C76 Sm4 C83 139.0(3) . . ?
C77 Sm4 C75 50.0(2) . . ?
C77 Sm4 C76 30.5(2) . . ?
C77 Sm4 C83 159.1(3) . . ?
C77 Sm4 C84 131.2(3) . . ?
C84 Sm4 C75 142.1(3) . . ?
C84 Sm4 C76 125.7(3) . . ?
C84 Sm4 C83 29.6(3) . . ?
C85 Sm4 C74 143.1(3) . . ?
C85 Sm4 C75 113.2(3) . . ?
C85 Sm4 C76 95.8(3) . . ?
C85 Sm4 C77 109.1(2) . . ?
C85 Sm4 C83 50.2(3) . . ?
C85 Sm4 C84 30.4(2) . . ?
C85 Sm4 C87 50.8(3) . . ?
C86 Sm4 C73 138.3(2) . . ?
C86 Sm4 C74 120.9(3) . . ?
C86 Sm4 C75 92.5(3) . . ?
C86 Sm4 C76 88.4(3) . . ?
C86 Sm4 C77 114.2(3) . . ?
C86 Sm4 C83 50.6(3) . . ?
C86 Sm4 C84 50.5(2) . . ?
C86 Sm4 C85 31.2(3) . . ?
C86 Sm4 C87 30.7(3) . . ?
C87 Sm4 C74 122.6(3) . . ?
C87 Sm4 C75 103.8(3) . . ?
C87 Sm4 C76 112.6(3) . . ?
C87 Sm4 C77 142.1(3) . . ?
C87 Sm4 C83 30.6(3) . . ?
C87 Sm4 C84 49.9(3) . . ?
C1 O1 Sm1 148.2(4) . . ?
C2 O2 Sm2 112.0(4) . . ?
C3 O3 Sm2 111.2(4) . . ?
C4 O4 Sm3 147.6(4) . . ?
C5 O5 Sm3 124.3(4) . . ?
C6 O6 Sm1 133.3(4) . . ?
C9 O9 Sm4 161.5(5) . . ?
C93 O13 Sm4 122.2(5) . . ?
C93 O13 C96 109.0(6) . . ?
C96 O13 Sm4 128.8(5) . . ?
O1 C1 Re1 125.9(5) . . ?
O1 C1 C2 118.0(6) . . ?
C2 C1 Re1 116.1(4) . . ?
O2 C2 Sm2 44.4(3) . . ?
O2 C2 C1 122.7(6) . . ?
O2 C2 C3 121.1(6) . . ?
C1 C2 Sm2 164.3(4) . . ?
C3 C2 Sm2 76.9(4) . . ?
C3 C2 C1 115.9(5) . . ?
O3 C3 Sm2 45.4(3) . . ?
O3 C3 C2 121.6(6) . . ?
O3 C3 C4 123.7(6) . . ?
C2 C3 Sm2 76.4(4) . . ?
C2 C3 C4 114.8(6) . . ?
C4 C3 Sm2 168.0(4) . . ?
O4 C4 Re1 124.9(5) . . ?
O4 C4 C3 117.9(6) . . ?
C3 C4 Re1 117.2(4) . . ?
Re1 C5 Re2 79.9(2) . . ?
O5 C5 Re1 154.3(5) . . ?
O5 C5 Re2 125.8(5) . . ?
Re1 C6 Re2 85.5(2) . . ?
O6 C6 Re1 144.3(5) . . ?
O6 C6 Re2 130.2(5) . . ?
O7 C7 Re1 175.0(6) . . ?
O8 C8 Re1 173.6(6) . . ?
O9 C9 Re2 174.4(6) . . ?
O10 C10 Re2 178.6(7) . . ?
O11 C11 Re2 179.2(7) . . ?
O12 C12 Re2 177.8(7) . . ?
C14 C13 Sm1 74.3(4) . . ?
C14 C13 C18 126.4(7) . . ?
C17 C13 Sm1 73.6(4) . . ?
C17 C13 C14 107.6(6) . . ?
C17 C13 C18 124.9(6) . . ?
C18 C13 Sm1 127.2(5) . . ?
C13 C14 Sm1 75.4(4) . . ?
C13 C14 C15 107.7(6) . . ?
C13 C14 C19 127.2(6) . . ?
C15 C14 Sm1 74.9(4) . . ?
C15 C14 C19 125.0(6) . . ?
C19 C14 Sm1 118.6(5) . . ?
C14 C15 Sm1 74.7(4) . . ?
C14 C15 C20 123.8(6) . . ?
C16 C15 Sm1 74.0(4) . . ?
C16 C15 C14 108.5(6) . . ?
C16 C15 C20 127.7(6) . . ?
C20 C15 Sm1 118.8(4) . . ?
C15 C16 Sm1 75.6(4) . . ?
C15 C16 C17 106.9(6) . . ?
C15 C16 C21 126.4(6) . . ?
C17 C16 Sm1 74.6(4) . . ?
C17 C16 C21 126.7(6) . . ?
C21 C16 Sm1 117.8(4) . . ?
C13 C17 Sm1 76.3(4) . . ?
C13 C17 C16 109.3(6) . . ?
C13 C17 C22 125.7(6) . . ?
C16 C17 Sm1 74.8(4) . . ?
C16 C17 C22 124.9(6) . . ?
C22 C17 Sm1 118.9(4) . . ?
C24 C23 Sm1 75.1(4) . . ?
C24 C23 C28 126.6(7) . . ?
C27 C23 Sm1 74.2(4) . . ?
C27 C23 C24 107.7(6) . . ?
C27 C23 C28 125.7(8) . . ?
C28 C23 Sm1 117.2(5) . . ?
C23 C24 Sm1 74.4(4) . . ?
C23 C24 C29 124.9(8) . . ?
C25 C24 Sm1 74.8(4) . . ?
C25 C24 C23 108.3(6) . . ?
C25 C24 C29 126.8(8) . . ?
C29 C24 Sm1 119.3(5) . . ?
C24 C25 Sm1 75.2(4) . . ?
C24 C25 C26 108.0(6) . . ?
C24 C25 C30 125.2(7) . . ?
C26 C25 Sm1 75.4(4) . . ?
C26 C25 C30 126.3(7) . . ?
C30 C25 Sm1 122.2(5) . . ?
C25 C26 Sm1 74.0(4) . . ?
C25 C26 C31 127.0(7) . . ?
C27 C26 Sm1 73.3(4) . . ?
C27 C26 C25 107.3(6) . . ?
C27 C26 C31 125.4(7) . . ?
C31 C26 Sm1 123.1(5) . . ?
C23 C27 Sm1 75.6(4) . . ?
C23 C27 C26 108.8(6) . . ?
C23 C27 C32 125.4(7) . . ?
C26 C27 Sm1 76.4(4) . . ?
C26 C27 C32 125.8(7) . . ?
C32 C27 Sm1 115.7(5) . . ?
C34 C33 Sm2 76.7(4) . . ?
C34 C33 C37 108.0(6) . . ?
C34 C33 C38 125.2(7) . . ?
C37 C33 Sm2 75.5(4) . . ?
C37 C33 C38 126.7(7) . . ?
C38 C33 Sm2 116.1(5) . . ?
C33 C34 Sm2 73.3(4) . . ?
C33 C34 C35 108.0(6) . . ?
C33 C34 C39 127.8(7) . . ?
C35 C34 Sm2 77.1(4) . . ?
C35 C34 C39 124.2(7) . . ?
C39 C34 Sm2 116.5(5) . . ?
C34 C35 Sm2 72.9(4) . . ?
C34 C35 C40 125.2(8) . . ?
C36 C35 Sm2 74.6(4) . . ?
C36 C35 C34 108.1(6) . . ?
C36 C35 C40 126.4(7) . . ?
C40 C35 Sm2 123.4(5) . . ?
C35 C36 Sm2 75.9(4) . . ?
C35 C36 C37 107.7(6) . . ?
C35 C36 C41 126.2(7) . . ?
C37 C36 Sm2 72.7(4) . . ?
C37 C36 C41 125.5(7) . . ?
C41 C36 Sm2 124.1(5) . . ?
C33 C37 Sm2 73.9(4) . . ?
C33 C37 C42 124.9(7) . . ?
C36 C37 Sm2 77.3(4) . . ?
C36 C37 C33 108.3(7) . . ?
C36 C37 C42 126.8(7) . . ?
C42 C37 Sm2 116.1(5) . . ?
C44 C43 Sm2 75.0(4) . . ?
C44 C43 C47 108.3(6) . . ?
C44 C43 C48 127.3(8) . . ?
C47 C43 Sm2 74.4(4) . . ?
C47 C43 C48 124.3(8) . . ?
C48 C43 Sm2 118.2(5) . . ?
C43 C44 Sm2 75.4(4) . . ?
C43 C44 C45 108.3(7) . . ?
C43 C44 C49 125.9(8) . . ?
C45 C44 Sm2 74.7(4) . . ?
C45 C44 C49 125.8(8) . . ?
C49 C44 Sm2 118.1(6) . . ?
C44 C45 Sm2 75.1(4) . . ?
C44 C45 C50 125.4(6) . . ?
C46 C45 Sm2 75.5(4) . . ?
C46 C45 C44 107.9(6) . . ?
C46 C45 C50 126.6(7) . . ?
C50 C45 Sm2 117.9(5) . . ?
C45 C46 Sm2 74.5(4) . . ?
C45 C46 C47 107.9(6) . . ?
C45 C46 C51 126.1(7) . . ?
C47 C46 Sm2 74.3(4) . . ?
C47 C46 C51 125.6(7) . . ?
C51 C46 Sm2 122.6(5) . . ?
C43 C47 Sm2 75.4(4) . . ?
C43 C47 C52 126.0(7) . . ?
C46 C47 Sm2 75.6(4) . . ?
C46 C47 C43 107.5(6) . . ?
C46 C47 C52 126.4(7) . . ?
C52 C47 Sm2 114.0(5) . . ?
C54 C53 Sm3 73.3(5) . . ?
C54 C53 C58 126.3(9) . . ?
C57 C53 Sm3 75.3(6) . . ?
C57 C53 C54 108.6(8) . . ?
C57 C53 C58 125.0(9) . . ?
C58 C53 Sm3 119.0(6) . . ?
C53 C54 Sm3 77.3(5) . . ?
C53 C54 C55 110.7(8) . . ?
C53 C54 C59 126.1(8) . . ?
C55 C54 Sm3 75.3(5) . . ?
C55 C54 C59 122.8(8) . . ?
C59 C54 Sm3 120.7(6) . . ?
C54 C55 Sm3 75.0(5) . . ?
C54 C55 C56 104.8(8) . . ?
C54 C55 C60 127.3(10) . . ?
C56 C55 Sm3 75.4(5) . . ?
C56 C55 C60 127.6(10) . . ?
C60 C55 Sm3 119.3(9) . . ?
C55 C56 Sm3 73.0(5) . . ?
C55 C56 C61 123.8(11) . . ?
C57 C56 Sm3 75.6(5) . . ?
C57 C56 C55 106.6(7) . . ?
C57 C56 C61 128.2(11) . . ?
C61 C56 Sm3 127.1(8) . . ?
C53 C57 Sm3 75.8(6) . . ?
C53 C57 C56 109.3(8) . . ?
C53 C57 C62 126.3(10) . . ?
C56 C57 Sm3 74.8(6) . . ?
C56 C57 C62 124.1(10) . . ?
C62 C57 Sm3 119.9(7) . . ?
C64 C63 Sm3 77.3(5) . . ?
C64 C63 C67 108.0(8) . . ?
C64 C63 C68 125.3(11) . . ?
C67 C63 Sm3 75.0(6) . . ?
C67 C63 C68 126.4(11) . . ?
C68 C63 Sm3 118.9(7) . . ?
C63 C64 Sm3 73.1(5) . . ?
C63 C64 C65 107.7(8) . . ?
C63 C64 C69 129.1(9) . . ?
C65 C64 Sm3 73.3(5) . . ?
C65 C64 C69 123.1(9) . . ?
C69 C64 Sm3 121.5(6) . . ?
C64 C65 Sm3 76.7(4) . . ?
C64 C65 C70 126.1(8) . . ?
C66 C65 Sm3 75.8(5) . . ?
C66 C65 C64 109.4(8) . . ?
C66 C65 C70 124.3(8) . . ?
C70 C65 Sm3 118.1(6) . . ?
C65 C66 Sm3 74.3(4) . . ?
C65 C66 C67 106.8(8) . . ?
C65 C66 C71 124.0(8) . . ?
C67 C66 Sm3 74.1(5) . . ?
C67 C66 C71 128.1(9) . . ?
C71 C66 Sm3 126.8(7) . . ?
C63 C67 Sm3 74.4(5) . . ?
C63 C67 C72 126.3(12) . . ?
C66 C67 Sm3 75.7(5) . . ?
C66 C67 C63 108.0(8) . . ?
C66 C67 C72 125.6(12) . . ?
C72 C67 Sm3 117.8(8) . . ?
C74 C73 Sm4 75.1(4) . . ?
C74 C73 C78 125.8(8) . . ?
C77 C73 Sm4 75.4(4) . . ?
C77 C73 C74 108.1(7) . . ?
C77 C73 C78 126.0(7) . . ?
C78 C73 Sm4 117.3(5) . . ?
C73 C74 Sm4 74.1(4) . . ?
C73 C74 C79 126.2(8) . . ?
C75 C74 Sm4 75.4(4) . . ?
C75 C74 C73 107.2(8) . . ?
C75 C74 C79 126.1(8) . . ?
C79 C74 Sm4 122.3(6) . . ?
C74 C75 Sm4 74.5(4) . . ?
C74 C75 C76 109.4(7) . . ?
C74 C75 C80 123.8(9) . . ?
C76 C75 Sm4 75.6(4) . . ?
C76 C75 C80 126.6(9) . . ?
C80 C75 Sm4 120.9(6) . . ?
C75 C76 Sm4 74.3(5) . . ?
C75 C76 C77 107.2(8) . . ?
C75 C76 C81 129.1(9) . . ?
C77 C76 Sm4 73.8(4) . . ?
C77 C76 C81 122.6(9) . . ?
C81 C76 Sm4 127.0(6) . . ?
C73 C77 Sm4 74.2(4) . . ?
C73 C77 C76 108.1(7) . . ?
C73 C77 C82 126.0(7) . . ?
C76 C77 Sm4 75.8(4) . . ?
C76 C77 C82 125.8(8) . . ?
C82 C77 Sm4 119.0(5) . . ?
C84 C83 Sm4 73.9(4) . . ?
C84 C83 C87 107.4(8) . . ?
C84 C83 C88 126.1(9) . . ?
C87 C83 Sm4 73.1(4) . . ?
C87 C83 C88 126.2(9) . . ?
C88 C83 Sm4 123.1(6) . . ?
C83 C84 Sm4 76.5(5) . . ?
C83 C84 C85 110.1(7) . . ?
C83 C84 C89 124.6(8) . . ?
C85 C84 Sm4 74.0(4) . . ?
C85 C84 C89 124.9(8) . . ?
C89 C84 Sm4 121.9(5) . . ?
C84 C85 Sm4 75.6(4) . . ?
C84 C85 C86 107.0(8) . . ?
C84 C85 C90 127.7(8) . . ?
C86 C85 Sm4 74.3(4) . . ?
C86 C85 C90 125.3(8) . . ?
C90 C85 Sm4 117.7(5) . . ?
C85 C86 Sm4 74.6(4) . . ?
C85 C86 C91 125.2(9) . . ?
C87 C86 Sm4 75.2(4) . . ?
C87 C86 C85 107.3(7) . . ?
C87 C86 C91 126.6(9) . . ?
C91 C86 Sm4 124.6(6) . . ?
C83 C87 Sm4 76.3(4) . . ?
C83 C87 C92 125.9(9) . . ?
C86 C87 Sm4 74.0(4) . . ?
C86 C87 C83 108.2(8) . . ?
C86 C87 C92 126.0(9) . . ?
C92 C87 Sm4 115.8(6) . . ?
O13 C93 C94 106.6(8) . . ?
C93 C94 C95A 100.9(9) . . ?
C95B C94 C93 113.3(19) . . ?
C96 C95A C94 100.6(10) . . ?
O13 C96 C95A 102.8(8) . . ?
O13 C96 C95B 102.6(15) . . ?
C223 C222 C221 119.7 . . ?
C221 C220 C219 121.7 . . ?
C223 C224 C219 120.7 . . ?
C220 C219 C218 121.2 . . ?
C220 C219 C224 117.9 . . ?
C224 C219 C218 120.9 . . ?
C220 C221 C222 119.5 . . ?
C224 C223 C222 120.4 . . ?
C94 C95B C96 105(3) . . ?
C103 C98 C97 118.7(7) . . ?
C103 C98 C99 120.0 . . ?
C99 C98 C97 121.3(7) . . ?
C98 C103 C102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C99 C100 C101 120.0 . . ?
C100 C99 C98 120.0 . . ?
C110 C105 C104 120.0(7) . . ?
C110 C105 C106 120.0 . . ?
C106 C105 C104 119.9(7) . . ?
C105 C110 C109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C109 C108 C107 120.0 . . ?
C106 C107 C108 120.0 . . ?
C107 C106 C105 120.0 . . ?
C213 C212 C217 120.0 . . ?
C213 C212 C211 111(2) . . ?
C217 C212 C211 129(2) . . ?
C214 C213 C212 120.0 . . ?
C213 C214 C215 120.0 . . ?
C216 C215 C214 120.0 . . ?
C215 C216 C217 120.0 . . ?
C216 C217 C212 120.0 . . ?
C113 C112 C111 120.9 . . ?
C117 C112 C111 121.2 . . ?
C117 C112 C113 117.9 . . ?
C114 C113 C112 120.8 . . ?
C113 C114 C115 120.4 . . ?
C114 C115 C116 119.7 . . ?
C117 C116 C115 119.6 . . ?
C116 C117 C112 121.6 . . ?
C120 C119 C118 121.2 . . ?
C120 C119 C124 117.9 . . ?
C124 C119 C118 121.0 . . ?
C121 C120 C119 121.7 . . ?
C120 C121 C122 119.6 . . ?
C123 C122 C121 119.7 . . ?
C124 C123 C122 120.4 . . ?
C123 C124 C119 120.8 . . ?
C206 C205 C204 121.1 . . ?
C206 C205 C210 117.9 . . ?
C210 C205 C204 121.0 . . ?
C207 C206 C205 121.7 . . ?
C206 C207 C208 119.5 . . ?
C209 C208 C207 119.7 . . ?
C210 C209 C208 120.4 . . ?
C209 C210 C205 120.8 . . ?
C203 C298 C297 120.9 . . ?
C299 C298 C297 121.1 . . ?
C299 C298 C203 118.0 . . ?
C299 C200 C201 119.4 . . ?
C202 C201 C200 119.7 . . ?
C203 C202 C201 120.4 . . ?
C202 C203 C298 120.8 . . ?
C200 C299 C298 121.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ry328y
_database_code_depnum_ccdc_archive 'CCDC 1905034'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2018-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H78 Mn N4 O6 Sm, 1(C7 H8)'
_chemical_formula_sum            'C66 H86 Mn N4 O6 Sm'
_chemical_formula_weight         1236.67
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3657(3)
_cell_length_b                   14.0273(3)
_cell_length_c                   19.3568(5)
_cell_angle_alpha                89.302(2)
_cell_angle_beta                 74.549(2)
_cell_angle_gamma                78.249(2)
_cell_volume                     3165.26(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33112
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31661
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.264
_diffrn_reflns_theta_min         1.793
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
 254 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13537
_reflns_number_total             16880
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.805
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         16880
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C45B \\sim C46B \\sim C47B: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C45A \\sim C46A \\sim C47A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C47B) = Uanis(C47A)
Uanis(C45B) = Uanis(C45A)
3. Others
 Fixed Sof: C45B(0.4) H45B(0.4) C46B(0.4) H46A(0.4) H46B(0.4) H46C(0.4)
 C47B(0.4) H47A(0.4) H47B(0.4) H47C(0.4) C63A(0.66666) H63A(0.66666)
 C62A(0.66666) H62A(0.66666) C61A(0.66666) C66A(0.66666) H66A(0.66666)
 C65A(0.66666) H65A(0.66666) C64A(0.66666) H64A(0.66666) C45A(0.6) H45A(0.6)
 C46A(0.6) H46D(0.6) H46E(0.6) H46F(0.6) C47A(0.6) H47D(0.6) H47E(0.6)
 H47F(0.6) C60A(0.66666) H60A(0.66666) H60B(0.66666) H60C(0.66666) C60B(0.3333)
 H60D(0.3333) H60E(0.3333) H60F(0.3333) C63B(0.3333) H63B(0.3333) C62B(0.3333)
 H62B(0.3333) C61B(0.3333) C66B(0.3333) H66B(0.3333) C65B(0.3333) H65B(0.3333)
 C64B(0.3333) H64B(0.3333)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23), C33(H33), C36(H36), C45B(H45B),
 C48(H48), C45A(H45A)
4.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C29(H29), C30(H30),
 C31(H31), C41(H41), C42(H42), C43(H43), C63A(H63A), C62A(H62A), C66A(H66A),
 C65A(H65A), C64A(H64A), C63B(H63B), C62B(H62B), C66B(H66B), C65B(H65B),
 C64B(H64B)
4.d Fitted hexagon refined as free rotating group:
 C63A(C62A,C61A,C66A,C65A,C64A), C63B(C62B,C61B,C66B,C65B,C64B)
4.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C46B(H46A,H46B,H46C), C47B(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F),
 C60A(H60A,H60B,H60C), C60B(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sm Sm 0.43709(2) 0.22990(2) 0.26879(2) 0.02226(4) Uani 1 1 d . . . . .
Mn Mn 0.44255(4) 0.60193(3) 0.25391(2) 0.04029(10) Uani 1 1 d . . . . .
O1 O 0.45882(17) 0.39074(13) 0.26839(11) 0.0422(5) Uani 1 1 d . . . . .
O2 O 0.6314(3) 0.54936(19) 0.12015(14) 0.0692(7) Uani 1 1 d . . . . .
O3 O 0.2358(3) 0.6485(2) 0.37822(16) 0.0786(8) Uani 1 1 d . . . . .
O4 O 0.3167(3) 0.73405(19) 0.16669(16) 0.0800(9) Uani 1 1 d . . . . .
O5 O 0.5811(2) 0.69193(16) 0.32817(13) 0.0601(6) Uani 1 1 d . . . . .
O6 O 0.23632(15) 0.31226(12) 0.29526(9) 0.0328(4) Uani 1 1 d . . . . .
N1 N 0.56041(16) 0.17495(14) 0.34950(10) 0.0258(4) Uani 1 1 d . . . . .
N2 N 0.37163(17) 0.16947(14) 0.38240(10) 0.0280(4) Uani 1 1 d . . . . .
N3 N 0.38643(16) 0.19056(14) 0.16179(10) 0.0244(4) Uani 1 1 d . . . . .
N4 N 0.56047(16) 0.11866(14) 0.17369(10) 0.0262(4) Uani 1 1 d . . . . .
C1 C 0.4698(2) 0.16111(16) 0.39998(12) 0.0265(5) Uani 1 1 d . . . . .
H1 H 0.4693(19) 0.1503(16) 0.4480(12) 0.014(5) Uiso 1 1 d . . . . .
C2 C 0.6693(2) 0.16330(17) 0.36493(12) 0.0283(5) Uani 1 1 d . . . . .
C3 C 0.7016(2) 0.24271(18) 0.39168(14) 0.0327(5) Uani 1 1 d . . . . .
C4 C 0.8116(2) 0.2293(2) 0.40098(15) 0.0402(6) Uani 1 1 d . . . . .
H4 H 0.834611 0.282332 0.419035 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8877(2) 0.1409(2) 0.38462(16) 0.0451(7) Uani 1 1 d . . . . .
H5 H 0.962665 0.133661 0.390691 0.054 Uiso 1 1 calc R . . . .
C6 C 0.8547(2) 0.0636(2) 0.35952(15) 0.0426(6) Uani 1 1 d . . . . .
H6 H 0.907334 0.002671 0.348600 0.051 Uiso 1 1 calc R . . . .
C7 C 0.7453(2) 0.07242(18) 0.34967(13) 0.0331(5) Uani 1 1 d . . . . .
C8 C 0.7089(3) -0.01566(19) 0.32528(15) 0.0435(7) Uani 1 1 d . . . . .
H8 H 0.653363 0.007930 0.296416 0.052 Uiso 1 1 calc R . . . .
C9 C 0.6467(4) -0.0662(2) 0.39055(18) 0.0607(10) Uani 1 1 d . . . . .
H9A H 0.699270 -0.089583 0.420006 0.091 Uiso 1 1 calc GR . . . .
H9B H 0.621520 -0.121569 0.373984 0.091 Uiso 1 1 calc GR . . . .
H9C H 0.579929 -0.019750 0.419174 0.091 Uiso 1 1 calc GR . . . .
C10 C 0.8084(4) -0.0899(3) 0.2785(2) 0.0720(12) Uani 1 1 d . . . . .
H10A H 0.851803 -0.056884 0.238985 0.108 Uiso 1 1 calc GR . . . .
H10B H 0.778392 -0.139881 0.258882 0.108 Uiso 1 1 calc GR . . . .
H10C H 0.858849 -0.120532 0.307432 0.108 Uiso 1 1 calc GR . . . .
C11 C 0.6222(2) 0.34133(18) 0.41185(15) 0.0374(6) Uani 1 1 d . . . . .
H11 H 0.545459 0.336795 0.405928 0.045 Uiso 1 1 calc R . . . .
C12 C 0.6659(3) 0.4203(2) 0.36367(17) 0.0506(8) Uani 1 1 d . . . . .
H12A H 0.676995 0.400986 0.313359 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.739006 0.428524 0.370843 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.609612 0.481952 0.375920 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.6073(3) 0.3686(2) 0.49138(17) 0.0544(8) Uani 1 1 d . . . . .
H13A H 0.578845 0.317522 0.521513 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.552307 0.430696 0.505025 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.681450 0.374808 0.498073 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.2683(2) 0.16199(18) 0.43588(12) 0.0295(5) Uani 1 1 d . . . . .
C15 C 0.2313(2) 0.07335(19) 0.43902(13) 0.0323(5) Uani 1 1 d . . . . .
C16 C 0.1260(2) 0.0694(2) 0.48792(15) 0.0431(7) Uani 1 1 d . . . . .
H16 H 0.099445 0.010031 0.491832 0.052 Uiso 1 1 calc R . . . .
C17 C 0.0603(3) 0.1493(2) 0.53031(16) 0.0489(7) Uani 1 1 d . . . . .
H17 H -0.011335 0.145166 0.562546 0.059 Uiso 1 1 calc R . . . .
C18 C 0.0980(3) 0.2349(2) 0.52607(15) 0.0447(7) Uani 1 1 d . . . . .
H18 H 0.052139 0.289508 0.555940 0.054 Uiso 1 1 calc R . . . .
C19 C 0.2024(2) 0.24386(19) 0.47888(13) 0.0349(6) Uani 1 1 d . . . . .
C20 C 0.2432(3) 0.3387(2) 0.47747(15) 0.0427(6) Uani 1 1 d . . . . .
H20 H 0.298925 0.340561 0.429602 0.051 Uiso 1 1 calc R . . . .
C21 C 0.1473(3) 0.4293(2) 0.4859(2) 0.0617(9) Uani 1 1 d . . . . .
H21A H 0.103643 0.424393 0.451083 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.180588 0.487456 0.477456 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.096081 0.434012 0.534617 0.093 Uiso 1 1 calc GR . . . .
C22 C 0.3078(3) 0.3422(3) 0.53463(19) 0.0608(9) Uani 1 1 d . . . . .
H22A H 0.255928 0.338965 0.582305 0.091 Uiso 1 1 calc GR . . . .
H22B H 0.335552 0.403164 0.531871 0.091 Uiso 1 1 calc GR . . . .
H22C H 0.373037 0.286782 0.526233 0.091 Uiso 1 1 calc GR . . . .
C23 C 0.2995(3) -0.01551(19) 0.39249(14) 0.0383(6) Uani 1 1 d . . . . .
H23 H 0.372527 0.000654 0.362898 0.046 Uiso 1 1 calc R . . . .
C24 C 0.3301(4) -0.1020(3) 0.4363(2) 0.0790(13) Uani 1 1 d . . . . .
H24A H 0.374968 -0.085219 0.467407 0.118 Uiso 1 1 calc GR . . . .
H24B H 0.375348 -0.157657 0.404068 0.118 Uiso 1 1 calc GR . . . .
H24C H 0.259616 -0.119161 0.465918 0.118 Uiso 1 1 calc GR . . . .
C25 C 0.2350(4) -0.0433(3) 0.3417(2) 0.0759(12) Uani 1 1 d . . . . .
H25A H 0.164744 -0.062593 0.369549 0.114 Uiso 1 1 calc GR . . . .
H25B H 0.283539 -0.097866 0.309530 0.114 Uiso 1 1 calc GR . . . .
H25C H 0.215023 0.012661 0.313412 0.114 Uiso 1 1 calc GR . . . .
C26 C 0.48935(19) 0.13790(16) 0.13270(12) 0.0244(4) Uani 1 1 d . . . . .
H26 H 0.510(2) 0.1184(16) 0.0841(13) 0.016(6) Uiso 1 1 d . . . . .
C27 C 0.30563(19) 0.21623(17) 0.12050(11) 0.0245(4) Uani 1 1 d . . . . .
C28 C 0.2918(2) 0.31007(18) 0.09190(12) 0.0292(5) Uani 1 1 d . . . . .
C29 C 0.2044(2) 0.33734(19) 0.05844(14) 0.0366(6) Uani 1 1 d . . . . .
H29 H 0.192456 0.400444 0.039835 0.044 Uiso 1 1 calc R . . . .
C30 C 0.1346(2) 0.2747(2) 0.05165(15) 0.0397(6) Uani 1 1 d . . . . .
H30 H 0.074743 0.295282 0.029147 0.048 Uiso 1 1 calc R . . . .
C31 C 0.1515(2) 0.1827(2) 0.07740(13) 0.0342(5) Uani 1 1 d . . . . .
H31 H 0.104479 0.139572 0.071182 0.041 Uiso 1 1 calc R . . . .
C32 C 0.2366(2) 0.15157(18) 0.11252(12) 0.0281(5) Uani 1 1 d . . . . .
C33 C 0.2558(2) 0.04763(19) 0.13693(14) 0.0350(6) Uani 1 1 d . . . . .
H33 H 0.306885 0.042748 0.169636 0.042 Uiso 1 1 calc R . . . .
C34 C 0.1443(3) 0.0178(3) 0.17841(17) 0.0524(8) Uani 1 1 d . . . . .
H34A H 0.102232 0.066626 0.217132 0.079 Uiso 1 1 calc GR . . . .
H34B H 0.162625 -0.045749 0.198841 0.079 Uiso 1 1 calc GR . . . .
H34C H 0.096841 0.013641 0.145736 0.079 Uiso 1 1 calc GR . . . .
C35 C 0.3174(3) -0.0236(2) 0.07225(16) 0.0493(7) Uani 1 1 d . . . . .
H35A H 0.268722 -0.020500 0.039428 0.074 Uiso 1 1 calc GR . . . .
H35B H 0.332894 -0.089950 0.088855 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.389951 -0.005632 0.047171 0.074 Uiso 1 1 calc GR . . . .
C36 C 0.3741(2) 0.37602(19) 0.09369(14) 0.0360(6) Uani 1 1 d . . . . .
H36 H 0.396486 0.365987 0.139647 0.043 Uiso 1 1 calc R . . . .
C37 C 0.3221(3) 0.4850(2) 0.09146(18) 0.0503(8) Uani 1 1 d . . . . .
H37A H 0.310495 0.498900 0.043912 0.075 Uiso 1 1 calc GR . . . .
H37B H 0.374440 0.523809 0.101099 0.075 Uiso 1 1 calc GR . . . .
H37C H 0.248287 0.501690 0.127933 0.075 Uiso 1 1 calc GR . . . .
C38 C 0.4831(3) 0.3478(2) 0.03216(17) 0.0489(7) Uani 1 1 d . . . . .
H38A H 0.518302 0.279124 0.035016 0.073 Uiso 1 1 calc GR . . . .
H38B H 0.537085 0.388629 0.035696 0.073 Uiso 1 1 calc GR . . . .
H38C H 0.463831 0.357389 -0.013720 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.6724(2) 0.06178(17) 0.14226(13) 0.0292(5) Uani 1 1 d . . . . .
C40 C 0.6870(2) -0.03843(17) 0.12613(12) 0.0285(5) Uani 1 1 d . . . . .
C41 C 0.7981(2) -0.0913(2) 0.09742(14) 0.0374(6) Uani 1 1 d . . . . .
H41 H 0.810044 -0.159204 0.086785 0.045 Uiso 1 1 calc R . . . .
C42 C 0.8910(2) -0.0476(2) 0.08409(17) 0.0464(7) Uani 1 1 d . . . . .
H42 H 0.966074 -0.084859 0.063868 0.056 Uiso 1 1 calc R . . . .
C43 C 0.8749(3) 0.0499(2) 0.1001(2) 0.0607(10) Uani 1 1 d . . . . .
H43 H 0.939612 0.079608 0.090576 0.073 Uiso 1 1 calc R . . . .
C44 C 0.7667(2) 0.1064(2) 0.1297(2) 0.0518(8) Uani 1 1 d . . . . .
C45B C 0.7455(8) 0.2117(7) 0.1715(5) 0.0450(12) Uani 0.4 1 d . U P A 2
H45B H 0.676992 0.218032 0.213952 0.054 Uiso 0.4 1 calc R . P A 2
C46B C 0.7162(12) 0.2803(9) 0.1162(6) 0.085(4) Uani 0.4 1 d . U P A 2
H46A H 0.782190 0.272955 0.073805 0.128 Uiso 0.4 1 calc GR . P A 2
H46B H 0.696877 0.347507 0.136016 0.128 Uiso 0.4 1 calc GR . P A 2
H46C H 0.650422 0.265439 0.102538 0.128 Uiso 0.4 1 calc GR . P A 2
C47B C 0.838(4) 0.226(2) 0.194(2) 0.064(4) Uani 0.4 1 d . U P A 2
H47A H 0.861220 0.170897 0.222242 0.097 Uiso 0.4 1 calc GR . P A 2
H47B H 0.815717 0.286350 0.223847 0.097 Uiso 0.4 1 calc GR . P A 2
H47C H 0.901276 0.230454 0.152274 0.097 Uiso 0.4 1 calc GR . P A 2
C48 C 0.5848(2) -0.08764(19) 0.14021(14) 0.0346(6) Uani 1 1 d . . . . .
H48 H 0.521685 -0.041203 0.126621 0.042 Uiso 1 1 calc R . . . .
C49 C 0.6076(3) -0.1810(2) 0.09526(17) 0.0518(8) Uani 1 1 d . . . . .
H49A H 0.641305 -0.169368 0.044827 0.078 Uiso 1 1 calc GR . . . .
H49B H 0.535359 -0.202326 0.100045 0.078 Uiso 1 1 calc GR . . . .
H49C H 0.660975 -0.231711 0.111853 0.078 Uiso 1 1 calc GR . . . .
C50 C 0.5409(4) -0.1056(3) 0.21905(17) 0.0759(13) Uani 1 1 d . . . . .
H50A H 0.600110 -0.151627 0.234393 0.114 Uiso 1 1 calc GR . . . .
H50B H 0.471867 -0.132757 0.226693 0.114 Uiso 1 1 calc GR . . . .
H50C H 0.522355 -0.043862 0.247094 0.114 Uiso 1 1 calc GR . . . .
C51 C 0.4495(2) 0.4776(2) 0.26365(15) 0.0391(6) Uani 1 1 d . . . . .
C52 C 0.5599(3) 0.5712(2) 0.17239(19) 0.0491(8) Uani 1 1 d . . . . .
C53 C 0.3168(4) 0.6307(2) 0.3308(2) 0.0555(8) Uani 1 1 d . . . . .
C54 C 0.3650(3) 0.6837(2) 0.20094(19) 0.0553(8) Uani 1 1 d . . . . .
C55 C 0.5267(3) 0.6590(2) 0.29869(16) 0.0467(7) Uani 1 1 d . . . . .
C56 C 0.1875(3) 0.4141(2) 0.28781(18) 0.0465(7) Uani 1 1 d . . . . .
H56A H 0.225588 0.436503 0.240573 0.056 Uiso 1 1 calc R . . . .
H56B H 0.196666 0.455630 0.325996 0.056 Uiso 1 1 calc R . . . .
C57 C 0.0615(3) 0.4186(3) 0.2945(2) 0.0641(9) Uani 1 1 d . . . . .
H57A H 0.014938 0.433375 0.344740 0.077 Uiso 1 1 calc R . . . .
H57B H 0.032270 0.468512 0.263612 0.077 Uiso 1 1 calc R . . . .
C58 C 0.0597(2) 0.3180(2) 0.26952(17) 0.0488(7) Uani 1 1 d . . . . .
H58A H -0.016705 0.302015 0.289076 0.059 Uiso 1 1 calc R . . . .
H58B H 0.081153 0.311037 0.216504 0.059 Uiso 1 1 calc R . . . .
C59 C 0.1485(2) 0.2554(2) 0.29979(15) 0.0409(6) Uani 1 1 d . . . . .
H59A H 0.114582 0.241198 0.350240 0.049 Uiso 1 1 calc R . . . .
H59B H 0.181245 0.193026 0.271421 0.049 Uiso 1 1 calc R . . . .
C63A C -0.1489(5) 0.5891(5) 0.1891(4) 0.101(3) Uiso 0.6667 1 d . . P B 1
H63A H -0.217107 0.564857 0.206085 0.121 Uiso 0.6667 1 calc R . P B 1
C62A C -0.1088(6) 0.6372(5) 0.2364(2) 0.125(5) Uiso 0.6667 1 d G . P B 1
H62A H -0.149635 0.645818 0.285716 0.149 Uiso 0.6667 1 calc R . P B 1
C61A C -0.0089(5) 0.6727(4) 0.2115(3) 0.087(2) Uiso 0.6667 1 d G . P B 1
C66A C 0.0509(4) 0.6601(4) 0.1393(3) 0.099(2) Uiso 0.6667 1 d G . P B 1
H66A H 0.119118 0.684318 0.122339 0.119 Uiso 0.6667 1 calc R . P B 1
C65A C 0.0108(5) 0.6120(5) 0.0920(2) 0.093(2) Uiso 0.6667 1 d G . P B 1
H65A H 0.051648 0.603357 0.042707 0.111 Uiso 0.6667 1 calc R . P B 1
C64A C -0.0891(5) 0.5765(4) 0.1169(3) 0.108(3) Uiso 0.6667 1 d G . P B 1
H64A H -0.116464 0.543627 0.084579 0.129 Uiso 0.6667 1 calc R . P B 1
C45A C 0.7558(5) 0.2160(4) 0.1313(3) 0.0450(12) Uani 0.6 1 d . U P A 1
H45A H 0.673101 0.245634 0.153457 0.054 Uiso 0.6 1 calc R . P A 1
C46A C 0.7918(6) 0.2638(4) 0.0593(4) 0.0620(16) Uani 0.6 1 d . U P A 1
H46D H 0.872763 0.236554 0.035823 0.093 Uiso 0.6 1 calc GR . P A 1
H46E H 0.781008 0.334284 0.067672 0.093 Uiso 0.6 1 calc GR . P A 1
H46F H 0.744646 0.251033 0.028409 0.093 Uiso 0.6 1 calc GR . P A 1
C47A C 0.826(3) 0.2445(15) 0.1837(14) 0.064(4) Uani 0.6 1 d . U P A 1
H47D H 0.801583 0.215933 0.230268 0.097 Uiso 0.6 1 calc GR . P A 1
H47E H 0.811148 0.315605 0.190246 0.097 Uiso 0.6 1 calc GR . P A 1
H47F H 0.908190 0.219473 0.162599 0.097 Uiso 0.6 1 calc GR . P A 1
C60A C 0.0466(10) 0.7098(8) 0.2579(6) 0.154(4) Uiso 0.6667 1 d . . P B 1
H60A H -0.006440 0.723688 0.305984 0.230 Uiso 0.6667 1 calc GR . P B 1
H60B H 0.069760 0.769899 0.239136 0.230 Uiso 0.6667 1 calc GR . P B 1
H60C H 0.114549 0.661343 0.260564 0.230 Uiso 0.6667 1 calc GR . P B 1
C60B C 0.1032(17) 0.6995(14) 0.0805(10) 0.139(7) Uiso 0.3333 1 d . . P C 2
H60D H 0.068888 0.749028 0.052081 0.208 Uiso 0.3333 1 calc GR . P C 2
H60E H 0.173401 0.659397 0.049709 0.208 Uiso 0.3333 1 calc GR . P C 2
H60F H 0.121696 0.731591 0.119334 0.208 Uiso 0.3333 1 calc GR . P C 2
C63B C -0.1054(9) 0.6429(8) 0.2276(4) 0.057(4) Uiso 0.3333 1 d . . P C 2
H63B H -0.134537 0.668833 0.275603 0.069 Uiso 0.3333 1 calc R . P C 2
C62B C -0.0178(9) 0.6780(7) 0.1803(6) 0.107(5) Uiso 0.3333 1 d G . P C 2
H62B H 0.012864 0.727973 0.195937 0.128 Uiso 0.3333 1 calc R . P C 2
C61B C 0.0248(8) 0.6400(7) 0.1100(5) 0.075(3) Uiso 0.3333 1 d G . P C 2
C66B C -0.0201(9) 0.5669(7) 0.0871(4) 0.068(3) Uiso 0.3333 1 d G . P C 2
H66B H 0.009031 0.540896 0.039097 0.082 Uiso 0.3333 1 calc R . P C 2
C65B C -0.1077(9) 0.5317(8) 0.1344(6) 0.117(6) Uiso 0.3333 1 d G . P C 2
H65B H -0.138370 0.481756 0.118762 0.140 Uiso 0.3333 1 calc R . P C 2
C64B C -0.1503(9) 0.5697(9) 0.2047(5) 0.138(10) Uiso 0.3333 1 d G . P C 2
H64B H -0.210155 0.545723 0.237016 0.166 Uiso 0.3333 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm O1 2.3255(17) . ?
Sm O6 2.4351(17) . ?
Sm N1 2.4742(19) . ?
Sm N2 2.3444(18) . ?
Sm N3 2.4178(18) . ?
Sm N4 2.399(2) . ?
Sm C1 2.806(2) . ?
Sm C26 2.803(2) . ?
Mn C51 1.739(3) . ?
Mn C52 1.823(4) . ?
Mn C53 1.823(4) . ?
Mn C54 1.826(3) . ?
Mn C55 1.820(3) . ?
O1 C51 1.205(3) . ?
O2 C52 1.148(4) . ?
O3 C53 1.150(4) . ?
O4 C54 1.150(4) . ?
O5 C55 1.152(3) . ?
O6 C56 1.455(3) . ?
O6 C59 1.457(3) . ?
N1 C1 1.322(3) . ?
N1 C2 1.433(3) . ?
N2 C1 1.328(3) . ?
N2 C14 1.436(3) . ?
N3 C26 1.315(3) . ?
N3 C27 1.428(3) . ?
N4 C26 1.321(3) . ?
N4 C39 1.427(3) . ?
C1 H1 0.94(2) . ?
C2 C3 1.405(3) . ?
C2 C7 1.403(3) . ?
C3 C4 1.394(4) . ?
C3 C11 1.512(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(4) . ?
C7 C8 1.519(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.540(4) . ?
C8 C10 1.525(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.529(4) . ?
C11 C13 1.544(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.406(3) . ?
C14 C19 1.399(4) . ?
C15 C16 1.402(4) . ?
C15 C23 1.507(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(4) . ?
C19 C20 1.514(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.528(4) . ?
C20 C22 1.533(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.515(4) . ?
C23 C25 1.519(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.93(2) . ?
C27 C28 1.418(3) . ?
C27 C32 1.401(3) . ?
C28 C29 1.390(3) . ?
C28 C36 1.515(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(3) . ?
C32 C33 1.519(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.535(4) . ?
C33 C35 1.535(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.538(4) . ?
C36 C38 1.527(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.408(3) . ?
C39 C44 1.397(3) . ?
C40 C41 1.391(4) . ?
C40 C48 1.522(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(4) . ?
C44 C45B 1.633(10) . ?
C44 C45A 1.516(6) . ?
C45B H45B 1.0000 . ?
C45B C46B 1.498(12) . ?
C45B C47B 1.37(5) . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.516(4) . ?
C48 C50 1.514(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.517(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.503(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.502(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C63A H63A 0.9500 . ?
C63A C62A 1.3900 . ?
C63A C64A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C61A 1.3900 . ?
C61A C66A 1.3900 . ?
C61A C60A 1.427(11) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C45A H45A 1.0000 . ?
C45A C46A 1.537(8) . ?
C45A C47A 1.60(3) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C60B C61B 1.409(19) . ?
C63B H63B 0.9500 . ?
C63B C62B 1.3900 . ?
C63B C64B 1.3900 . ?
C62B H62B 0.9500 . ?
C62B C61B 1.3900 . ?
C61B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C66B C65B 1.3900 . ?
C65B H65B 0.9500 . ?
C65B C64B 1.3900 . ?
C64B H64B 0.9500 . ?

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
_geom_angle_publ_flag
O1 Sm O6 80.71(6) . . ?
O1 Sm N1 95.29(6) . . ?
O1 Sm N2 115.48(7) . . ?
O1 Sm N3 109.96(6) . . ?
O1 Sm N4 118.55(7) . . ?
O1 Sm C1 105.14(7) . . ?
O1 Sm C26 114.99(6) . . ?
O6 Sm N1 130.78(6) . . ?
O6 Sm C1 105.53(7) . . ?
O6 Sm C26 105.77(6) . . ?
N1 Sm C1 28.12(6) . . ?
N1 Sm C26 119.72(7) . . ?
N2 Sm O6 81.38(6) . . ?
N2 Sm N1 56.06(6) . . ?
N2 Sm N3 125.54(6) . . ?
N2 Sm N4 118.68(7) . . ?
N2 Sm C1 28.11(7) . . ?
N2 Sm C26 129.52(6) . . ?
N3 Sm O6 77.84(6) . . ?
N3 Sm N1 145.53(6) . . ?
N3 Sm C1 144.79(6) . . ?
N3 Sm C26 27.93(6) . . ?
N4 Sm O6 133.16(6) . . ?
N4 Sm N1 91.89(6) . . ?
N4 Sm N3 55.78(6) . . ?
N4 Sm C1 108.83(7) . . ?
N4 Sm C26 28.07(6) . . ?
C26 Sm C1 132.09(7) . . ?
C51 Mn C52 87.72(13) . . ?
C51 Mn C53 91.30(14) . . ?
C51 Mn C54 128.16(13) . . ?
C51 Mn C55 117.13(13) . . ?
C52 Mn C54 87.52(16) . . ?
C53 Mn C52 174.95(14) . . ?
C53 Mn C54 89.19(16) . . ?
C55 Mn C52 93.11(14) . . ?
C55 Mn C53 91.74(15) . . ?
C55 Mn C54 114.67(13) . . ?
C51 O1 Sm 166.37(19) . . ?
C56 O6 Sm 129.01(15) . . ?
C56 O6 C59 108.8(2) . . ?
C59 O6 Sm 119.69(16) . . ?
C1 N1 Sm 90.02(14) . . ?
C1 N1 C2 119.83(19) . . ?
C2 N1 Sm 149.67(14) . . ?
C1 N2 Sm 95.64(14) . . ?
C1 N2 C14 120.37(19) . . ?
C14 N2 Sm 141.99(15) . . ?
C26 N3 Sm 92.57(14) . . ?
C26 N3 C27 120.76(19) . . ?
C27 N3 Sm 145.06(15) . . ?
C26 N4 Sm 93.24(15) . . ?
C26 N4 C39 117.7(2) . . ?
C39 N4 Sm 147.67(15) . . ?
Sm C1 H1 167.7(14) . . ?
N1 C1 Sm 61.86(12) . . ?
N1 C1 N2 117.6(2) . . ?
N1 C1 H1 124.2(14) . . ?
N2 C1 Sm 56.25(11) . . ?
N2 C1 H1 118.1(14) . . ?
C3 C2 N1 120.5(2) . . ?
C7 C2 N1 118.8(2) . . ?
C7 C2 C3 120.6(2) . . ?
C2 C3 C11 123.1(2) . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 C11 118.6(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C8 121.1(2) . . ?
C6 C7 C2 118.5(2) . . ?
C6 C7 C8 120.3(2) . . ?
C7 C8 H8 107.9 . . ?
C7 C8 C9 110.4(2) . . ?
C7 C8 C10 113.4(3) . . ?
C9 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C10 C8 C9 109.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11 108.2 . . ?
C3 C11 C12 111.8(2) . . ?
C3 C11 C13 109.7(2) . . ?
C12 C11 H11 108.2 . . ?
C12 C11 C13 110.5(2) . . ?
C13 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 118.1(2) . . ?
C19 C14 N2 120.1(2) . . ?
C19 C14 C15 121.6(2) . . ?
C14 C15 C23 122.8(2) . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 C23 119.8(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C20 122.0(2) . . ?
C18 C19 C14 117.9(2) . . ?
C18 C19 C20 120.1(3) . . ?
C19 C20 H20 107.4 . . ?
C19 C20 C21 113.7(3) . . ?
C19 C20 C22 110.7(2) . . ?
C21 C20 H20 107.4 . . ?
C21 C20 C22 110.1(3) . . ?
C22 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23 108.0 . . ?
C15 C23 C24 112.2(2) . . ?
C15 C23 C25 111.1(3) . . ?
C24 C23 H23 108.0 . . ?
C24 C23 C25 109.4(3) . . ?
C25 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Sm C26 H26 169.2(13) . . ?
N3 C26 Sm 59.50(12) . . ?
N3 C26 N4 117.5(2) . . ?
N3 C26 H26 119.3(15) . . ?
N4 C26 Sm 58.69(12) . . ?
N4 C26 H26 123.2(15) . . ?
C28 C27 N3 118.79(19) . . ?
C32 C27 N3 120.1(2) . . ?
C32 C27 C28 121.0(2) . . ?
C27 C28 C36 121.1(2) . . ?
C29 C28 C27 117.8(2) . . ?
C29 C28 C36 121.0(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.5(2) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C33 122.3(2) . . ?
C31 C32 C27 118.4(2) . . ?
C31 C32 C33 119.2(2) . . ?
C32 C33 H33 107.8 . . ?
C32 C33 C34 113.0(2) . . ?
C32 C33 C35 110.2(2) . . ?
C34 C33 H33 107.8 . . ?
C34 C33 C35 110.0(2) . . ?
C35 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36 107.6 . . ?
C28 C36 C37 113.7(2) . . ?
C28 C36 C38 110.5(2) . . ?
C37 C36 H36 107.6 . . ?
C38 C36 H36 107.6 . . ?
C38 C36 C37 109.5(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N4 120.0(2) . . ?
C44 C39 N4 119.1(2) . . ?
C44 C39 C40 120.9(2) . . ?
C39 C40 C48 121.2(2) . . ?
C41 C40 C39 117.8(2) . . ?
C41 C40 C48 121.0(2) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.5(3) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(3) . . ?
C44 C43 H43 119.2 . . ?
C39 C44 C45B 116.3(4) . . ?
C39 C44 C45A 123.2(3) . . ?
C43 C44 C39 118.4(3) . . ?
C43 C44 C45B 122.9(4) . . ?
C43 C44 C45A 117.0(3) . . ?
C44 C45B H45B 109.1 . . ?
C46B C45B C44 101.3(8) . . ?
C46B C45B H45B 109.1 . . ?
C47B C45B C44 113.8(18) . . ?
C47B C45B H45B 109.1 . . ?
C47B C45B C46B 114.2(14) . . ?
C45B C46B H46A 109.5 . . ?
C45B C46B H46B 109.5 . . ?
C45B C46B H46C 109.5 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C45B C47B H47A 109.5 . . ?
C45B C47B H47B 109.5 . . ?
C45B C47B H47C 109.5 . . ?
H47A C47B H47B 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?
C40 C48 H48 106.9 . . ?
C49 C48 C40 113.6(2) . . ?
C49 C48 H48 106.9 . . ?
C50 C48 C40 111.6(2) . . ?
C50 C48 H48 106.9 . . ?
C50 C48 C49 110.5(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 Mn 177.2(3) . . ?
O2 C52 Mn 177.2(3) . . ?
O3 C53 Mn 178.3(3) . . ?
O4 C54 Mn 178.9(4) . . ?
O5 C55 Mn 177.5(3) . . ?
O6 C56 H56A 110.6 . . ?
O6 C56 H56B 110.6 . . ?
O6 C56 C57 105.5(2) . . ?
H56A C56 H56B 108.8 . . ?
C57 C56 H56A 110.6 . . ?
C57 C56 H56B 110.6 . . ?
C56 C57 H57A 111.1 . . ?
C56 C57 H57B 111.1 . . ?
H57A C57 H57B 109.0 . . ?
C58 C57 C56 103.4(3) . . ?
C58 C57 H57A 111.1 . . ?
C58 C57 H57B 111.1 . . ?
C57 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
H58A C58 H58B 109.2 . . ?
C59 C58 C57 102.0(2) . . ?
C59 C58 H58A 111.4 . . ?
C59 C58 H58B 111.4 . . ?
O6 C59 C58 105.2(2) . . ?
O6 C59 H59A 110.7 . . ?
O6 C59 H59B 110.7 . . ?
C58 C59 H59A 110.7 . . ?
C58 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
C62A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C62A C61A C66A 120.0 . . ?
C62A C61A C60A 123.2(6) . . ?
C66A C61A C60A 116.2(6) . . ?
C61A C66A H66A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C44 C45A H45A 107.0 . . ?
C44 C45A C46A 117.5(5) . . ?
C44 C45A C47A 108.8(8) . . ?
C46A C45A H45A 107.0 . . ?
C46A C45A C47A 109.1(9) . . ?
C47A C45A H45A 107.0 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C61A C60A H60A 109.5 . . ?
C61A C60A H60B 109.5 . . ?
C61A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C61B C60B H60D 109.5 . . ?
C61B C60B H60E 109.5 . . ?
C61B C60B H60F 109.5 . . ?
C62B C63B H63B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C61B C60B 101.3(11) . . ?
C66B C61B C60B 138.5(11) . . ?
C66B C61B C62B 120.0 . . ?
C61B C66B H66B 120.0 . . ?
C61B C66B C65B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C65B C64B H64B 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ry339
_database_code_depnum_ccdc_archive 'CCDC 1905032'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H78 N4 O5 Re Sm, C7 H8'
_chemical_formula_sum            'C65 H86 N4 O5 Re Sm'
_chemical_formula_weight         1339.92
_chemical_melting_point          ?
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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   16.7981(4)
_cell_length_b                   19.3819(5)
_cell_length_c                   19.0314(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.237(2)
_cell_angle_gamma                90
_cell_volume                     6159.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30543
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      1.50
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.166
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32481
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.544
_diffrn_reflns_theta_min         1.504
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
 106 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12990
_reflns_number_total             17078
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         17078
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      0.965
_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)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60B-C61B \\sim C61B-C62B \\sim C62B-C63B \\sim C63B-C64B \\sim C64B-C65B
\\sim C65B-C60B
 with sigma of 0.02
 C60B-C64B \\sim C60B-C62B \\sim C65B-C63B \\sim C61B-C65B \\sim C62B-C64B
\\sim C61B-C63B
 with sigma of 0.04
 C59B-C65B \\sim C59B-C61B
 with sigma of 0.04
 C64A-C63A \\sim C63A-C62A \\sim C62A-C61A \\sim C61A-C60A
 with sigma of 0.02
 C60A-C62A \\sim C60A-C64A \\sim C61A-C63A \\sim C64A-C62A
 with sigma of 0.04
3. Restrained planarity
 C59B, C60B, C61B, C62B, C63B, C64B, C65B
 with sigma of 0.1
 C59A, C60A, C61A, C62A, C63A, C64A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C59B \\sim C60B \\sim C61B \\sim C62B \\sim C63B \\sim C64B \\sim C65B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C59B, C60B, C61B, C62B, C63B, C64B, C65B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C59A, C60A, C61A, C62A, C63A, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: C59A(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60A(0.5) C61A(0.5)
 H61A(0.5) C62A(0.5) H62A(0.5) C63A(0.5) H63A(0.5) C64A(0.5) H64A(0.5)
 C65A(0.5) H65A(0.5) C59B(0.5) H59D(0.5) H59E(0.5) H59F(0.5) C60B(0.5)
 C61B(0.5) H61B(0.5) C62B(0.5) H62B(0.5) C63B(0.5) H63B(0.5) C64B(0.5)
 H64B(0.5) C65B(0.5) H65B(0.5)
7.a Free rotating group:
 C59A(C60A,C61A,C62A,C63A,C64A), C59B(C60B,C61B,C62B,C63B,C64B,C65B)
7.b Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23), C33(H33), C36(H36), C45(H45), C48(H48)
7.c Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C26(H26),
 C29(H29), C30(H30), C31(H31), C41(H41), C42(H42), C43(H43), C61A(H61A),
 C62A(H62A), C63A(H63A), C64A(H64A), C65A(H65A), C61B(H61B), C62B(H62B),
 C63B(H63B), C64B(H64B), C65B(H65B)
7.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C59A(H59A,H59B,H59C), C59B(H59D,H59E,H59F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Re Re 0.52924(2) 0.52110(2) 0.56503(2) 0.02145(4) Uani 1 1 d . . . . .
Sm Sm 0.51018(2) 0.71269(2) 0.35080(2) 0.01867(4) Uani 1 1 d . . . . .
O1 O 0.51222(13) 0.63999(12) 0.45077(12) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.4991(2) 0.64248(16) 0.66334(16) 0.0564(8) Uani 1 1 d . . . . .
O3 O 0.71054(16) 0.53757(17) 0.59967(16) 0.0481(7) Uani 1 1 d . . . . .
O4 O 0.50983(13) 0.41771(12) 0.68453(12) 0.0263(5) Uani 1 1 d . . . . .
O5 O 0.37600(13) 0.69359(13) 0.29264(12) 0.0280(5) Uani 1 1 d . . . . .
N1 N 0.42316(16) 0.79934(14) 0.40224(15) 0.0256(6) Uani 1 1 d . . . . .
N2 N 0.55897(16) 0.81504(14) 0.41418(15) 0.0271(6) Uani 1 1 d . . . . .
N3 N 0.64523(15) 0.68698(14) 0.32015(14) 0.0228(5) Uani 1 1 d . . . . .
N4 N 0.54614(15) 0.70450(14) 0.22875(14) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.4871(2) 0.83319(17) 0.43042(18) 0.0282(7) Uani 1 1 d . . . . .
H1 H 0.481647 0.870310 0.462130 0.034 Uiso 1 1 calc R . . . .
C2 C 0.34688(19) 0.81967(17) 0.42339(19) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.3239(2) 0.79767(19) 0.4884(2) 0.0334(8) Uani 1 1 d . . . . .
C4 C 0.2501(2) 0.8205(2) 0.5077(2) 0.0432(10) Uani 1 1 d . . . . .
H4 H 0.234469 0.806681 0.552082 0.052 Uiso 1 1 calc R . . . .
C5 C 0.2000(2) 0.8617(2) 0.4650(3) 0.0465(10) Uani 1 1 d . . . . .
H5 H 0.150638 0.876880 0.479784 0.056 Uiso 1 1 calc R . . . .
C6 C 0.2221(2) 0.8809(2) 0.4001(2) 0.0442(10) Uani 1 1 d . . . . .
H6 H 0.186959 0.909096 0.369851 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2946(2) 0.8600(2) 0.3777(2) 0.0378(9) Uani 1 1 d . . . . .
C8 C 0.3145(3) 0.8820(3) 0.3050(3) 0.0546(12) Uani 1 1 d . . . . .
H8 H 0.367887 0.862064 0.297853 0.065 Uiso 1 1 calc R . . . .
C9 C 0.3205(4) 0.9586(3) 0.2990(4) 0.100(2) Uani 1 1 d . . . . .
H9A H 0.267368 0.979219 0.299958 0.150 Uiso 1 1 calc GR . . . .
H9B H 0.341450 0.970509 0.254459 0.150 Uiso 1 1 calc GR . . . .
H9C H 0.356761 0.976481 0.338713 0.150 Uiso 1 1 calc GR . . . .
C10 C 0.2535(4) 0.8545(3) 0.2464(3) 0.0771(17) Uani 1 1 d . . . . .
H10A H 0.247387 0.804606 0.252141 0.116 Uiso 1 1 calc GR . . . .
H10B H 0.272290 0.863973 0.200325 0.116 Uiso 1 1 calc GR . . . .
H10C H 0.201840 0.877244 0.248953 0.116 Uiso 1 1 calc GR . . . .
C11 C 0.3740(2) 0.7495(2) 0.5379(2) 0.0365(8) Uani 1 1 d . . . . .
H11 H 0.423021 0.737034 0.515189 0.044 Uiso 1 1 calc R . . . .
C12 C 0.4011(3) 0.7859(2) 0.6087(2) 0.0511(11) Uani 1 1 d . . . . .
H12A H 0.434289 0.754324 0.639622 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.353897 0.799269 0.631614 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.432195 0.827131 0.599802 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.3279(3) 0.6832(2) 0.5487(2) 0.0436(10) Uani 1 1 d . . . . .
H13A H 0.278205 0.694367 0.568838 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.360806 0.652716 0.581103 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.315143 0.659941 0.503161 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.6251(2) 0.85560(18) 0.44458(18) 0.0284(7) Uani 1 1 d . . . . .
C15 C 0.6296(2) 0.92652(19) 0.4281(2) 0.0350(8) Uani 1 1 d . . . . .
C16 C 0.6916(3) 0.9653(2) 0.4636(2) 0.0456(10) Uani 1 1 d . . . . .
H16 H 0.693632 1.013569 0.455199 0.055 Uiso 1 1 calc R . . . .
C17 C 0.7488(3) 0.9359(2) 0.5099(2) 0.0471(11) Uani 1 1 d . . . . .
H17 H 0.790256 0.963560 0.533318 0.057 Uiso 1 1 calc R . . . .
C18 C 0.7469(2) 0.8651(2) 0.5230(2) 0.0413(9) Uani 1 1 d . . . . .
H18 H 0.788306 0.844534 0.554086 0.050 Uiso 1 1 calc R . . . .
C19 C 0.6852(2) 0.82431(19) 0.49112(18) 0.0311(7) Uani 1 1 d . . . . .
C20 C 0.6802(2) 0.74794(19) 0.50932(19) 0.0320(8) Uani 1 1 d . . . . .
H20 H 0.652779 0.723879 0.466926 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6288(2) 0.7381(2) 0.5697(2) 0.0422(9) Uani 1 1 d . . . . .
H21A H 0.623308 0.688773 0.579152 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.575734 0.758227 0.556555 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.654290 0.761127 0.612163 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.7622(2) 0.7134(2) 0.5274(2) 0.0420(9) Uani 1 1 d . . . . .
H22A H 0.787562 0.731620 0.572435 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.796291 0.723179 0.489975 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.755047 0.663446 0.531415 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.5721(3) 0.9617(2) 0.3716(2) 0.0416(9) Uani 1 1 d . . . . .
H23 H 0.533349 0.925947 0.351104 0.050 Uiso 1 1 calc R . . . .
C24 C 0.5233(4) 1.0194(2) 0.4023(3) 0.0621(14) Uani 1 1 d . . . . .
H24A H 0.487192 0.999226 0.433792 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.491907 1.043859 0.363620 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.559847 1.051793 0.428889 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.6164(3) 0.9892(3) 0.3119(3) 0.0591(13) Uani 1 1 d . . . . .
H25A H 0.654912 1.024431 0.330348 0.089 Uiso 1 1 calc GR . . . .
H25B H 0.577875 1.009549 0.275293 0.089 Uiso 1 1 calc GR . . . .
H25C H 0.644853 0.951267 0.291421 0.089 Uiso 1 1 calc GR . . . .
C26 C 0.62154(18) 0.68862(16) 0.25130(17) 0.0235(6) Uani 1 1 d . . . . .
H26 H 0.658409 0.678463 0.218247 0.028 Uiso 1 1 calc R . . . .
C27 C 0.72921(17) 0.67722(18) 0.33860(17) 0.0254(7) Uani 1 1 d . . . . .
C28 C 0.75703(19) 0.61314(19) 0.36588(18) 0.0296(7) Uani 1 1 d . . . . .
C29 C 0.8393(2) 0.6034(2) 0.3826(2) 0.0382(9) Uani 1 1 d . . . . .
H29 H 0.858765 0.560574 0.401635 0.046 Uiso 1 1 calc R . . . .
C30 C 0.8926(2) 0.6558(2) 0.3715(2) 0.0459(11) Uani 1 1 d . . . . .
H30 H 0.948514 0.648502 0.382426 0.055 Uiso 1 1 calc R . . . .
C31 C 0.8647(2) 0.7185(2) 0.3447(2) 0.0394(9) Uani 1 1 d . . . . .
H31 H 0.901864 0.753848 0.336956 0.047 Uiso 1 1 calc R . . . .
C32 C 0.78261(19) 0.73088(19) 0.32871(18) 0.0293(7) Uani 1 1 d . . . . .
C33 C 0.7557(2) 0.80165(19) 0.30260(19) 0.0333(8) Uani 1 1 d . . . . .
H33 H 0.698136 0.806910 0.310600 0.040 Uiso 1 1 calc R . . . .
C34 C 0.7613(3) 0.8104(2) 0.2230(2) 0.0484(11) Uani 1 1 d . . . . .
H34A H 0.817260 0.806020 0.213573 0.073 Uiso 1 1 calc GR . . . .
H34B H 0.741086 0.856099 0.207863 0.073 Uiso 1 1 calc GR . . . .
H34C H 0.729063 0.774761 0.196820 0.073 Uiso 1 1 calc GR . . . .
C35 C 0.8023(2) 0.8601(2) 0.3420(2) 0.0424(9) Uani 1 1 d . . . . .
H35A H 0.801799 0.853676 0.393035 0.064 Uiso 1 1 calc GR . . . .
H35B H 0.777311 0.904368 0.327885 0.064 Uiso 1 1 calc GR . . . .
H35C H 0.857730 0.859747 0.330396 0.064 Uiso 1 1 calc GR . . . .
C36 C 0.6997(2) 0.55404(18) 0.37494(19) 0.0304(7) Uani 1 1 d . . . . .
H36 H 0.648820 0.574128 0.388750 0.036 Uiso 1 1 calc R . . . .
C37 C 0.6800(2) 0.5158(2) 0.3054(2) 0.0425(10) Uani 1 1 d . . . . .
H37A H 0.660220 0.548638 0.268426 0.064 Uiso 1 1 calc GR . . . .
H37B H 0.638711 0.481052 0.310829 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.728325 0.493084 0.292252 0.064 Uiso 1 1 calc GR . . . .
C38 C 0.7310(3) 0.5026(2) 0.4319(2) 0.0449(10) Uani 1 1 d . . . . .
H38A H 0.776692 0.477458 0.416473 0.067 Uiso 1 1 calc GR . . . .
H38B H 0.688469 0.469856 0.439933 0.067 Uiso 1 1 calc GR . . . .
H38C H 0.748053 0.527318 0.475864 0.067 Uiso 1 1 calc GR . . . .
C39 C 0.52500(18) 0.70463(18) 0.15347(17) 0.0255(7) Uani 1 1 d . . . . .
C40 C 0.5155(2) 0.7686(2) 0.11854(19) 0.0335(8) Uani 1 1 d . . . . .
C41 C 0.4897(3) 0.7698(2) 0.0463(2) 0.0447(10) Uani 1 1 d . . . . .
H41 H 0.481803 0.812753 0.022582 0.054 Uiso 1 1 calc R . . . .
C42 C 0.4756(2) 0.7089(2) 0.0087(2) 0.0423(10) Uani 1 1 d . . . . .
H42 H 0.457462 0.710283 -0.040325 0.051 Uiso 1 1 calc R . . . .
C43 C 0.4878(2) 0.6468(2) 0.04246(19) 0.0366(8) Uani 1 1 d . . . . .
H43 H 0.479061 0.605465 0.015951 0.044 Uiso 1 1 calc R . . . .
C44 C 0.51300(19) 0.64249(18) 0.11533(17) 0.0268(7) Uani 1 1 d . . . . .
C45 C 0.5300(2) 0.57218(18) 0.14732(19) 0.0312(7) Uani 1 1 d . . . . .
H45 H 0.543032 0.578360 0.199462 0.037 Uiso 1 1 calc R . . . .
C46 C 0.4582(3) 0.5228(2) 0.1355(3) 0.0516(11) Uani 1 1 d . . . . .
H46A H 0.411345 0.544201 0.153107 0.077 Uiso 1 1 calc GR . . . .
H46B H 0.470981 0.479599 0.160935 0.077 Uiso 1 1 calc GR . . . .
H46C H 0.446439 0.513228 0.084864 0.077 Uiso 1 1 calc GR . . . .
C47 C 0.6025(3) 0.5393(2) 0.1189(2) 0.0476(10) Uani 1 1 d . . . . .
H47A H 0.591905 0.533727 0.067572 0.071 Uiso 1 1 calc GR . . . .
H47B H 0.612776 0.493965 0.140959 0.071 Uiso 1 1 calc GR . . . .
H47C H 0.649444 0.568914 0.129993 0.071 Uiso 1 1 calc GR . . . .
C48 C 0.5329(3) 0.8354(2) 0.1592(2) 0.0406(9) Uani 1 1 d . . . . .
H48 H 0.572437 0.824492 0.200830 0.049 Uiso 1 1 calc R . . . .
C49 C 0.5698(3) 0.8912(2) 0.1167(3) 0.0580(12) Uani 1 1 d . . . . .
H49A H 0.615998 0.872190 0.095958 0.087 Uiso 1 1 calc GR . . . .
H49B H 0.587245 0.929814 0.147887 0.087 Uiso 1 1 calc GR . . . .
H49C H 0.529944 0.907497 0.078937 0.087 Uiso 1 1 calc GR . . . .
C50 C 0.4578(3) 0.8602(3) 0.1873(4) 0.0802(19) Uani 1 1 d . . . . .
H50A H 0.420460 0.877702 0.148154 0.120 Uiso 1 1 calc GR . . . .
H50B H 0.471029 0.897278 0.221594 0.120 Uiso 1 1 calc GR . . . .
H50C H 0.432857 0.821907 0.210366 0.120 Uiso 1 1 calc GR . . . .
C51 C 0.50932(19) 0.58129(17) 0.47634(17) 0.0250(6) Uani 1 1 d . . . . .
C52 C 0.5107(2) 0.59947(19) 0.62446(19) 0.0351(8) Uani 1 1 d . . . . .
C53 C 0.6428(2) 0.53199(19) 0.58708(19) 0.0315(8) Uani 1 1 d . . . . .
C54 C 0.51844(18) 0.45961(17) 0.64187(17) 0.0236(6) Uani 1 1 d . . . . .
C55 C 0.3483(2) 0.6789(2) 0.21912(18) 0.0351(8) Uani 1 1 d . . . . .
H55A H 0.387806 0.650086 0.197481 0.042 Uiso 1 1 calc R . . . .
H55B H 0.340010 0.722193 0.191735 0.042 Uiso 1 1 calc R . . . .
C56 C 0.2699(2) 0.6404(2) 0.2205(2) 0.0377(9) Uani 1 1 d . . . . .
H56A H 0.223919 0.672647 0.217232 0.045 Uiso 1 1 calc R . . . .
H56B H 0.261772 0.606554 0.181433 0.045 Uiso 1 1 calc R . . . .
C57 C 0.2809(2) 0.6048(2) 0.29164(19) 0.0352(8) Uani 1 1 d . . . . .
H57A H 0.228798 0.592419 0.308005 0.042 Uiso 1 1 calc R . . . .
H57B H 0.314186 0.562755 0.290228 0.042 Uiso 1 1 calc R . . . .
C58 C 0.3230(2) 0.6595(2) 0.33746(19) 0.0342(8) Uani 1 1 d . . . . .
H58A H 0.284095 0.692728 0.353628 0.041 Uiso 1 1 calc R . . . .
H58B H 0.354119 0.638750 0.379353 0.041 Uiso 1 1 calc R . . . .
C59A C 1.0789(6) 0.7578(4) 0.2920(5) 0.090(4) Uani 0.5 1 d . U P A 1
H59A H 1.130356 0.771838 0.276586 0.135 Uiso 0.5 1 calc GR . P A 1
H59B H 1.062486 0.791602 0.325930 0.135 Uiso 0.5 1 calc GR . P A 1
H59C H 1.038365 0.755592 0.250966 0.135 Uiso 0.5 1 calc GR . P A 1
C60A C 1.0876(4) 0.6880(3) 0.3265(3) 0.057(2) Uani 0.5 1 d DG U P A 1
C61A C 1.1233(4) 0.6808(3) 0.3958(3) 0.054(2) Uani 0.5 1 d DG U P A 1
H61A H 1.142572 0.720502 0.421563 0.064 Uiso 0.5 1 calc R . P A 1
C62A C 1.1308(4) 0.6167(4) 0.4275(3) 0.0542(18) Uani 0.5 1 d DG U P A 1
H62A H 1.155522 0.612637 0.474611 0.065 Uiso 0.5 1 calc R . P A 1
C63A C 1.1028(5) 0.5585(3) 0.3910(4) 0.056(2) Uani 0.5 1 d DG U P A 1
H63A H 1.107855 0.514458 0.413034 0.067 Uiso 0.5 1 calc R . P A 1
C64A C 1.0671(6) 0.5645(3) 0.3219(4) 0.066(3) Uani 0.5 1 d DG U P A 1
H64A H 1.046207 0.525963 0.295078 0.079 Uiso 0.5 1 calc R . P A 1
C65A C 1.0642(8) 0.6312(8) 0.2951(7) 0.070(3) Uani 0.5 1 d . U P A 1
H65A H 1.042063 0.635785 0.247207 0.084 Uiso 0.5 1 calc R . P A 1
C59B C 1.1085(6) 0.5422(5) 0.4296(5) 0.118(4) Uani 0.5 1 d D U P B 2
H59D H 1.099265 0.558064 0.476904 0.177 Uiso 0.5 1 calc GR . P B 2
H59E H 1.163236 0.524595 0.430515 0.177 Uiso 0.5 1 calc GR . P B 2
H59F H 1.070374 0.505406 0.414531 0.177 Uiso 0.5 1 calc GR . P B 2
C60B C 1.0969(4) 0.6016(4) 0.3784(4) 0.079(3) Uani 0.5 1 d DG U P B 2
C61B C 1.0668(5) 0.5910(4) 0.3081(4) 0.067(3) Uani 0.5 1 d DG U P B 2
H61B H 1.053144 0.545594 0.292425 0.081 Uiso 0.5 1 calc R . P B 2
C62B C 1.0565(6) 0.6449(5) 0.2608(3) 0.078(3) Uani 0.5 1 d DG U P B 2
H62B H 1.035787 0.636533 0.213076 0.093 Uiso 0.5 1 calc R . P B 2
C63B C 1.0764(5) 0.7115(4) 0.2832(5) 0.087(3) Uani 0.5 1 d DG U P B 2
H63B H 1.069665 0.748878 0.250891 0.104 Uiso 0.5 1 calc R . P B 2
C64B C 1.1061(5) 0.7230(4) 0.3528(5) 0.089(3) Uani 0.5 1 d DG U P B 2
H64B H 1.119519 0.768577 0.368288 0.107 Uiso 0.5 1 calc R . P B 2
C65B C 1.1165(5) 0.6688(5) 0.3999(4) 0.085(3) Uani 0.5 1 d DG U P B 2
H65B H 1.137251 0.677373 0.447553 0.102 Uiso 0.5 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re Re 2.6892(3) 3_666 ?
Re C51 2.206(3) 3_666 ?
Re C51 2.049(3) . ?
Re C52 1.939(4) . ?
Re C53 1.919(3) . ?
Re C54 1.910(3) . ?
Sm O1 2.365(2) . ?
Sm O4 2.628(2) 3_666 ?
Sm O5 2.429(2) . ?
Sm N1 2.495(3) . ?
Sm N2 2.418(3) . ?
Sm N3 2.454(3) . ?
Sm N4 2.468(3) . ?
Sm C1 2.833(3) . ?
Sm C26 2.841(3) . ?
O1 C51 1.240(4) . ?
O2 C52 1.145(5) . ?
O3 C53 1.143(4) . ?
O4 C54 1.168(4) . ?
O5 C55 1.454(4) . ?
O5 C58 1.456(4) . ?
N1 C1 1.322(4) . ?
N1 C2 1.439(4) . ?
N2 C1 1.325(4) . ?
N2 C14 1.430(4) . ?
N3 C26 1.328(4) . ?
N3 C27 1.429(4) . ?
N4 C26 1.328(4) . ?
N4 C39 1.438(4) . ?
C2 C3 1.402(5) . ?
C2 C7 1.405(5) . ?
C3 C4 1.402(5) . ?
C3 C11 1.514(5) . ?
C4 C5 1.363(6) . ?
C5 C6 1.381(6) . ?
C6 C7 1.395(5) . ?
C7 C8 1.518(6) . ?
C8 C9 1.494(8) . ?
C8 C10 1.527(7) . ?
C11 C12 1.546(6) . ?
C11 C13 1.526(5) . ?
C14 C15 1.414(5) . ?
C14 C19 1.406(5) . ?
C15 C16 1.398(5) . ?
C15 C23 1.525(5) . ?
C16 C17 1.356(6) . ?
C17 C18 1.397(6) . ?
C18 C19 1.390(5) . ?
C19 C20 1.525(5) . ?
C20 C21 1.522(5) . ?
C20 C22 1.536(5) . ?
C23 C24 1.538(6) . ?
C23 C25 1.522(6) . ?
C27 C28 1.406(5) . ?
C27 C32 1.399(5) . ?
C28 C29 1.396(5) . ?
C28 C36 1.518(5) . ?
C29 C30 1.385(6) . ?
C30 C31 1.380(6) . ?
C31 C32 1.400(5) . ?
C32 C33 1.511(5) . ?
C33 C34 1.538(5) . ?
C33 C35 1.527(5) . ?
C36 C37 1.521(5) . ?
C36 C38 1.524(5) . ?
C39 C40 1.408(5) . ?
C39 C44 1.409(5) . ?
C40 C41 1.396(5) . ?
C40 C48 1.519(5) . ?
C41 C42 1.387(6) . ?
C42 C43 1.369(6) . ?
C43 C44 1.408(5) . ?
C44 C45 1.507(5) . ?
C45 C46 1.536(5) . ?
C45 C47 1.525(5) . ?
C48 C49 1.522(6) . ?
C48 C50 1.502(7) . ?
C55 C56 1.516(5) . ?
C56 C57 1.514(5) . ?
C57 C58 1.501(5) . ?
C59A C60A 1.5059 . ?
C60A C61A 1.3951 . ?
C60A C65A 1.292(14) . ?
C61A C62A 1.3801 . ?
C62A C63A 1.3813 . ?
C63A C64A 1.3895 . ?
C64A C65A 1.390(14) . ?
C59B C60B 1.5056 . ?
C60B C61B 1.3924 . ?
C60B C65B 1.3948 . ?
C61B C62B 1.3773 . ?
C62B C63B 1.3889 . ?
C63B C64B 1.3815 . ?
C64B C65B 1.3803 . ?

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
_geom_angle_publ_flag
C51 Re Re 53.45(9) . 3_666 ?
C51 Re Re 48.26(8) 3_666 3_666 ?
C51 Re C51 101.70(11) . 3_666 ?
C52 Re Re 135.18(10) . 3_666 ?
C52 Re C51 90.70(14) . . ?
C52 Re C51 148.56(15) . 3_666 ?
C53 Re Re 119.32(11) . 3_666 ?
C53 Re C51 115.04(14) . 3_666 ?
C53 Re C51 100.77(14) . . ?
C53 Re C52 90.30(16) . . ?
C54 Re Re 117.34(9) . 3_666 ?
C54 Re C51 70.33(12) . 3_666 ?
C54 Re C51 164.82(13) . . ?
C54 Re C52 90.43(15) . . ?
C54 Re C53 94.35(14) . . ?
O1 Sm O4 67.85(7) . 3_666 ?
O1 Sm O5 101.97(8) . . ?
O1 Sm N1 92.48(9) . . ?
O1 Sm N2 96.49(9) . . ?
O1 Sm N3 97.89(8) . . ?
O1 Sm N4 137.33(9) . . ?
O1 Sm C1 92.97(9) . . ?
O1 Sm C26 119.04(9) . . ?
O4 Sm C1 155.32(9) 3_666 . ?
O4 Sm C26 75.33(8) 3_666 . ?
O5 Sm O4 69.53(8) . 3_666 ?
O5 Sm N1 74.17(8) . . ?
O5 Sm N3 134.16(8) . . ?
O5 Sm N4 82.60(8) . . ?
O5 Sm C1 101.26(9) . . ?
O5 Sm C26 108.47(8) . . ?
N1 Sm O4 133.14(8) . 3_666 ?
N1 Sm C1 27.81(9) . . ?
N1 Sm C26 145.91(9) . . ?
N2 Sm O4 160.70(8) . 3_666 ?
N2 Sm O5 126.85(9) . . ?
N2 Sm N1 55.48(9) . . ?
N2 Sm N3 90.76(9) . . ?
N2 Sm N4 114.70(9) . . ?
N2 Sm C1 27.82(9) . . ?
N2 Sm C26 104.78(9) . . ?
N3 Sm O4 80.77(8) . 3_666 ?
N3 Sm N1 145.69(9) . . ?
N3 Sm N4 55.67(8) . . ?
N3 Sm C1 118.56(9) . . ?
N3 Sm C26 27.83(8) . . ?
N4 Sm O4 74.63(8) . 3_666 ?
N4 Sm N1 128.78(9) . . ?
N4 Sm C1 128.17(9) . . ?
N4 Sm C26 27.86(8) . . ?
C1 Sm C26 129.04(9) . . ?
C51 O1 Sm 149.8(2) . . ?
C54 O4 Sm 120.9(2) . 3_666 ?
C55 O5 Sm 130.71(19) . . ?
C55 O5 C58 108.9(2) . . ?
C58 O5 Sm 113.45(19) . . ?
C1 N1 Sm 90.5(2) . . ?
C1 N1 C2 117.4(3) . . ?
C2 N1 Sm 150.6(2) . . ?
C1 N2 Sm 93.8(2) . . ?
C1 N2 C14 116.5(3) . . ?
C14 N2 Sm 149.2(2) . . ?
C26 N3 Sm 92.52(18) . . ?
C26 N3 C27 115.3(3) . . ?
C27 N3 Sm 151.9(2) . . ?
C26 N4 Sm 91.90(19) . . ?
C26 N4 C39 116.5(3) . . ?
C39 N4 Sm 151.4(2) . . ?
N1 C1 Sm 61.72(18) . . ?
N1 C1 N2 119.6(3) . . ?
N2 C1 Sm 58.38(17) . . ?
C3 C2 N1 120.1(3) . . ?
C3 C2 C7 120.2(3) . . ?
C7 C2 N1 119.7(3) . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 C11 123.3(3) . . ?
C4 C3 C11 118.6(4) . . ?
C5 C4 C3 122.4(4) . . ?
C4 C5 C6 118.9(4) . . ?
C5 C6 C7 121.6(4) . . ?
C2 C7 C8 122.4(3) . . ?
C6 C7 C2 118.7(4) . . ?
C6 C7 C8 118.8(4) . . ?
C7 C8 C10 111.8(4) . . ?
C9 C8 C7 111.9(5) . . ?
C9 C8 C10 109.7(5) . . ?
C3 C11 C12 110.6(3) . . ?
C3 C11 C13 110.3(3) . . ?
C13 C11 C12 111.8(3) . . ?
C15 C14 N2 120.1(3) . . ?
C19 C14 N2 119.4(3) . . ?
C19 C14 C15 120.5(3) . . ?
C14 C15 C23 123.1(3) . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 C23 118.8(3) . . ?
C17 C16 C15 121.8(4) . . ?
C16 C17 C18 120.0(4) . . ?
C19 C18 C17 120.8(4) . . ?
C14 C19 C20 120.6(3) . . ?
C18 C19 C14 118.7(3) . . ?
C18 C19 C20 120.6(3) . . ?
C19 C20 C22 113.8(3) . . ?
C21 C20 C19 110.0(3) . . ?
C21 C20 C22 110.2(3) . . ?
C15 C23 C24 112.4(4) . . ?
C25 C23 C15 111.1(4) . . ?
C25 C23 C24 110.6(4) . . ?
N3 C26 Sm 59.64(16) . . ?
N3 C26 N4 119.8(3) . . ?
N4 C26 Sm 60.24(17) . . ?
C28 C27 N3 119.2(3) . . ?
C32 C27 N3 119.9(3) . . ?
C32 C27 C28 120.9(3) . . ?
C27 C28 C36 121.2(3) . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 C36 119.8(3) . . ?
C30 C29 C28 120.5(4) . . ?
C31 C30 C29 120.1(3) . . ?
C30 C31 C32 121.3(4) . . ?
C27 C32 C31 118.3(4) . . ?
C27 C32 C33 123.0(3) . . ?
C31 C32 C33 118.7(3) . . ?
C32 C33 C34 112.1(3) . . ?
C32 C33 C35 113.1(3) . . ?
C35 C33 C34 108.6(3) . . ?
C28 C36 C37 110.5(3) . . ?
C28 C36 C38 113.6(3) . . ?
C37 C36 C38 109.0(3) . . ?
C40 C39 N4 118.3(3) . . ?
C40 C39 C44 120.5(3) . . ?
C44 C39 N4 121.2(3) . . ?
C39 C40 C48 120.3(3) . . ?
C41 C40 C39 119.0(4) . . ?
C41 C40 C48 120.7(4) . . ?
C42 C41 C40 120.8(4) . . ?
C43 C42 C41 119.8(3) . . ?
C42 C43 C44 121.9(4) . . ?
C39 C44 C45 123.7(3) . . ?
C43 C44 C39 117.9(3) . . ?
C43 C44 C45 118.4(3) . . ?
C44 C45 C46 113.1(3) . . ?
C44 C45 C47 111.0(3) . . ?
C47 C45 C46 109.4(4) . . ?
C40 C48 C49 113.7(4) . . ?
C50 C48 C40 109.4(4) . . ?
C50 C48 C49 111.6(4) . . ?
Re C51 Re 78.30(11) . 3_666 ?
O1 C51 Re 146.7(3) . . ?
O1 C51 Re 135.0(2) . 3_666 ?
O2 C52 Re 175.1(3) . . ?
O3 C53 Re 179.0(4) . . ?
O4 C54 Re 174.1(3) . . ?
O5 C55 C56 105.5(3) . . ?
C57 C56 C55 102.6(3) . . ?
C58 C57 C56 101.6(3) . . ?
O5 C58 C57 105.0(3) . . ?
C61A C60A C59A 120.9 . . ?
C65A C60A C59A 123.6(6) . . ?
C65A C60A C61A 115.5(6) . . ?
C62A C61A C60A 120.8 . . ?
C61A C62A C63A 120.4 . . ?
C62A C63A C64A 119.7 . . ?
C63A C64A C65A 114.9(6) . . ?
C60A C65A C64A 128.7(11) . . ?
C61B C60B C59B 121.1 . . ?
C61B C60B C65B 117.9 . . ?
C65B C60B C59B 120.9 . . ?
C62B C61B C60B 121.6 . . ?
C61B C62B C63B 119.6 . . ?
C64B C63B C62B 119.7 . . ?
C65B C64B C63B 120.4 . . ?
C64B C65B C60B 120.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ry330
_database_code_depnum_ccdc_archive 'CCDC 1905035'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H78 Mn N4 O6 Yb, 1.5(C7 H8)'
_chemical_formula_sum            'C69.50 H90 Mn N4 O6 Yb'
_chemical_formula_weight         1305.43
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1458(6)
_cell_length_b                   13.5433(7)
_cell_length_c                   19.7641(10)
_cell_angle_alpha                90.345(4)
_cell_angle_beta                 96.876(4)
_cell_angle_gamma                98.184(4)
_cell_volume                     3193.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44823
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.12
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.7621
_exptl_absorpt_correction_T_min  0.5320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.132
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30724
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.064
_diffrn_reflns_theta_min         2.431
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measurement_details      
;
 396 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13513
_reflns_number_total             15702
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         15702
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.020
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68-C73 \\sim C73-C72 \\sim C72-C71 \\sim C71-C70 \\sim C70-C69 \\sim C69-C68
 with sigma of 0.02
 C68-C70 \\sim C68-C72 \\sim C69-C71 \\sim C73-C69 \\sim C72-C70 \\sim C73-C71
 with sigma of 0.04
 C67-C69 \\sim C67-C73
 with sigma of 0.04
3. Restrained planarity
 C67, C68, C69, C70, C71, C72, C73
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C67, C68, C69, C70, C71, C72, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C68(0.5) C69(0.5) H69(0.5)
 C70(0.5) H70(0.5) C71(0.5) H71(0.5) C72(0.5) H72(0.5) C73(0.5) H73(0.5)
7.a Free rotating group:
 C67(C68,C69,C70,C71,C72,C73)
7.b Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23), C33(H33), C36(H36), C45(H45), C48(H48)
7.c Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C29(H29), C30(H30),
 C31(H31), C41(H41), C42(H42), C43(H43), C69(H69), C70(H70), C71(H71), C72(H72),
  C73(H73), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
7.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C67(H67A,H67B,H67C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Yb Yb 0.38397(2) 0.68076(2) 0.74534(2) 0.01223(3) Uani 1 1 d . . . . .
Mn Mn 0.44131(3) 1.05995(3) 0.76291(2) 0.02240(9) Uani 1 1 d . . . . .
O1 O 0.43473(15) 0.84266(12) 0.75504(9) 0.0217(4) Uani 1 1 d . . . . .
O2 O 0.59635(18) 1.07965(15) 0.65642(11) 0.0357(5) Uani 1 1 d . . . . .
O3 O 0.28833(19) 1.04104(18) 0.87033(12) 0.0451(6) Uani 1 1 d . . . . .
O4 O 0.2712(2) 1.14631(17) 0.66975(12) 0.0436(6) Uani 1 1 d . . . . .
O5 O 0.61173(17) 1.17978(15) 0.86309(11) 0.0332(5) Uani 1 1 d . . . . .
O6 O 0.20921(14) 0.72768(12) 0.71713(9) 0.0189(4) Uani 1 1 d . . . . .
N1 N 0.29350(16) 0.59035(15) 0.82440(10) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.47670(16) 0.65393(15) 0.85309(10) 0.0156(4) Uani 1 1 d . . . . .
N3 N 0.51805(16) 0.61948(15) 0.69094(10) 0.0152(4) Uani 1 1 d . . . . .
N4 N 0.36485(16) 0.65714(15) 0.62647(10) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.3828(2) 0.60508(18) 0.87082(13) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.18846(19) 0.55155(18) 0.84747(12) 0.0160(5) Uani 1 1 d . . . . .
C3 C 0.1384(2) 0.45480(19) 0.82691(13) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.0374(2) 0.4166(2) 0.85033(14) 0.0237(6) Uani 1 1 d . . . . .
H4 H 0.003002 0.350758 0.837130 0.028 Uiso 1 1 calc R . . . .
C5 C -0.0130(2) 0.4731(2) 0.89241(14) 0.0254(6) Uani 1 1 d . . . . .
H5 H -0.081104 0.445772 0.908710 0.030 Uiso 1 1 calc R . . . .
C6 C 0.0351(2) 0.5688(2) 0.91071(14) 0.0245(6) Uani 1 1 d . . . . .
H6 H -0.000956 0.607259 0.939264 0.029 Uiso 1 1 calc R . . . .
C7 C 0.1358(2) 0.61113(19) 0.88845(13) 0.0204(5) Uani 1 1 d . . . . .
C8 C 0.1805(2) 0.71918(19) 0.90841(13) 0.0214(5) Uani 1 1 d . . . . .
H8 H 0.253367 0.736902 0.889471 0.026 Uiso 1 1 calc R . . . .
C9 C 0.2026(2) 0.7355(2) 0.98563(14) 0.0302(6) Uani 1 1 d . . . . .
H9A H 0.132296 0.718804 1.005436 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.233297 0.805475 0.996292 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.256529 0.692552 1.004740 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.1005(2) 0.7889(2) 0.87780(15) 0.0300(6) Uani 1 1 d . . . . .
H10A H 0.086646 0.778050 0.828260 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.134014 0.858311 0.888242 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.029536 0.775111 0.897248 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.1912(2) 0.38908(19) 0.78128(14) 0.0255(6) Uani 1 1 d . . . . .
H11 H 0.252602 0.432168 0.761441 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2425(3) 0.3098(3) 0.82191(17) 0.0568(11) Uani 1 1 d . . . . .
H12A H 0.293461 0.341048 0.860796 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.284349 0.273899 0.792900 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.183097 0.262869 0.838487 0.085 Uiso 1 1 calc GR . . . .
C13 C 0.1094(3) 0.3405(3) 0.72304(17) 0.0490(9) Uani 1 1 d . . . . .
H13A H 0.053711 0.291181 0.740908 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.149898 0.307285 0.691683 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.071622 0.391465 0.698693 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.57635(19) 0.65738(18) 0.90096(12) 0.0162(5) Uani 1 1 d . . . . .
C15 C 0.6251(2) 0.74815(19) 0.93457(13) 0.0198(5) Uani 1 1 d . . . . .
C16 C 0.7200(2) 0.7479(2) 0.98130(14) 0.0256(6) Uani 1 1 d . . . . .
H16 H 0.753043 0.808341 1.004752 0.031 Uiso 1 1 calc R . . . .
C17 C 0.7676(2) 0.6622(2) 0.99465(13) 0.0273(6) Uani 1 1 d . . . . .
H17 H 0.832351 0.663809 1.027028 0.033 Uiso 1 1 calc R . . . .
C18 C 0.7206(2) 0.5745(2) 0.96064(13) 0.0242(6) Uani 1 1 d . . . . .
H18 H 0.753840 0.515778 0.969639 0.029 Uiso 1 1 calc R . . . .
C19 C 0.6249(2) 0.56991(19) 0.91318(13) 0.0189(5) Uani 1 1 d . . . . .
C20 C 0.5788(2) 0.47131(19) 0.87657(13) 0.0213(5) Uani 1 1 d . . . . .
H20 H 0.523516 0.484609 0.837182 0.026 Uiso 1 1 calc R . . . .
C21 C 0.5174(2) 0.3983(2) 0.92354(16) 0.0305(7) Uani 1 1 d . . . . .
H21A H 0.570125 0.384126 0.962574 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.486773 0.336097 0.898196 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.456224 0.428161 0.939806 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.6699(2) 0.4227(2) 0.84889(13) 0.0236(6) Uani 1 1 d . . . . .
H22A H 0.717055 0.472425 0.825107 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.635475 0.368197 0.817033 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.716003 0.396227 0.886678 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.5729(2) 0.8423(2) 0.92281(14) 0.0261(6) Uani 1 1 d . . . . .
H23 H 0.536774 0.839716 0.874518 0.031 Uiso 1 1 calc R . . . .
C24 C 0.4814(3) 0.8466(2) 0.9685(2) 0.0408(8) Uani 1 1 d . . . . .
H24A H 0.427520 0.785146 0.962138 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.442741 0.904048 0.956681 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.514890 0.853332 1.016279 0.061 Uiso 1 1 calc GR . . . .
C25 C 0.6557(3) 0.9388(2) 0.93291(17) 0.0377(7) Uani 1 1 d . . . . .
H25A H 0.684182 0.948681 0.981365 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.617812 0.995197 0.917271 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.718373 0.934378 0.906580 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.46550(19) 0.63047(17) 0.62962(12) 0.0155(5) Uani 1 1 d . . . . .
C27 C 0.62406(19) 0.58432(18) 0.69711(12) 0.0163(5) Uani 1 1 d . . . . .
C28 C 0.71855(19) 0.64688(19) 0.72861(12) 0.0179(5) Uani 1 1 d . . . . .
C29 C 0.8201(2) 0.6098(2) 0.73673(13) 0.0209(5) Uani 1 1 d . . . . .
H29 H 0.885009 0.650228 0.758706 0.025 Uiso 1 1 calc R . . . .
C30 C 0.8284(2) 0.5151(2) 0.71343(14) 0.0235(6) Uani 1 1 d . . . . .
H30 H 0.898885 0.491499 0.718699 0.028 Uiso 1 1 calc R . . . .
C31 C 0.7345(2) 0.4548(2) 0.68249(13) 0.0223(5) Uani 1 1 d . . . . .
H31 H 0.741404 0.390108 0.666129 0.027 Uiso 1 1 calc R . . . .
C32 C 0.6305(2) 0.48654(18) 0.67482(12) 0.0176(5) Uani 1 1 d . . . . .
C33 C 0.5264(2) 0.41725(18) 0.64399(13) 0.0203(5) Uani 1 1 d . . . . .
H33 H 0.484229 0.456343 0.609728 0.024 Uiso 1 1 calc R . . . .
C34 C 0.5512(2) 0.3254(2) 0.60660(15) 0.0283(6) Uani 1 1 d . . . . .
H34A H 0.598300 0.346496 0.570874 0.042 Uiso 1 1 calc GR . . . .
H34B H 0.480658 0.286741 0.585955 0.042 Uiso 1 1 calc GR . . . .
H34C H 0.590522 0.283938 0.639000 0.042 Uiso 1 1 calc GR . . . .
C35 C 0.4491(2) 0.3842(2) 0.69741(14) 0.0255(6) Uani 1 1 d . . . . .
H35A H 0.485085 0.340432 0.729652 0.038 Uiso 1 1 calc GR . . . .
H35B H 0.378416 0.347971 0.674960 0.038 Uiso 1 1 calc GR . . . .
H35C H 0.433965 0.442934 0.721972 0.038 Uiso 1 1 calc GR . . . .
C36 C 0.7103(2) 0.75247(19) 0.75063(14) 0.0224(5) Uani 1 1 d . . . . .
H36 H 0.637342 0.751145 0.769584 0.027 Uiso 1 1 calc R . . . .
C37 C 0.8029(2) 0.7964(2) 0.80580(16) 0.0314(7) Uani 1 1 d . . . . .
H37A H 0.807122 0.750551 0.843881 0.047 Uiso 1 1 calc GR . . . .
H37B H 0.786502 0.860657 0.822030 0.047 Uiso 1 1 calc GR . . . .
H37C H 0.874649 0.806356 0.787024 0.047 Uiso 1 1 calc GR . . . .
C38 C 0.7081(3) 0.8211(2) 0.68938(16) 0.0338(7) Uani 1 1 d . . . . .
H38A H 0.778482 0.823599 0.669396 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.699274 0.888316 0.704292 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.645172 0.795161 0.655211 0.051 Uiso 1 1 calc GR . . . .
C39 C 0.30003(19) 0.66883(18) 0.56230(12) 0.0168(5) Uani 1 1 d . . . . .
C40 C 0.2363(2) 0.58568(19) 0.52720(12) 0.0179(5) Uani 1 1 d . . . . .
C41 C 0.1660(2) 0.6008(2) 0.46819(13) 0.0214(5) Uani 1 1 d . . . . .
H41 H 0.122444 0.544852 0.444098 0.026 Uiso 1 1 calc R . . . .
C42 C 0.1585(2) 0.6950(2) 0.44409(13) 0.0241(6) Uani 1 1 d . . . . .
H42 H 0.108062 0.703924 0.404749 0.029 Uiso 1 1 calc R . . . .
C43 C 0.2242(2) 0.7759(2) 0.47720(13) 0.0223(5) Uani 1 1 d . . . . .
H43 H 0.220115 0.840531 0.459563 0.027 Uiso 1 1 calc R . . . .
C44 C 0.2968(2) 0.76543(19) 0.53622(12) 0.0185(5) Uani 1 1 d . . . . .
C45 C 0.3757(2) 0.85511(18) 0.56827(13) 0.0200(5) Uani 1 1 d . . . . .
H45 H 0.390249 0.844423 0.618377 0.024 Uiso 1 1 calc R . . . .
C46 C 0.4874(2) 0.8626(2) 0.53861(14) 0.0256(6) Uani 1 1 d . . . . .
H46A H 0.518619 0.800078 0.546025 0.038 Uiso 1 1 calc GR . . . .
H46B H 0.539998 0.917887 0.561233 0.038 Uiso 1 1 calc GR . . . .
H46C H 0.475146 0.874471 0.489611 0.038 Uiso 1 1 calc GR . . . .
C47 C 0.3282(2) 0.9538(2) 0.55780(14) 0.0267(6) Uani 1 1 d . . . . .
H47A H 0.324084 0.970694 0.509510 0.040 Uiso 1 1 calc GR . . . .
H47B H 0.377152 1.006932 0.585140 0.040 Uiso 1 1 calc GR . . . .
H47C H 0.252969 0.946698 0.572069 0.040 Uiso 1 1 calc GR . . . .
C48 C 0.2446(2) 0.47921(19) 0.54894(13) 0.0218(5) Uani 1 1 d . . . . .
H48 H 0.286875 0.481716 0.595694 0.026 Uiso 1 1 calc R . . . .
C49 C 0.3101(2) 0.4283(2) 0.50032(15) 0.0285(6) Uani 1 1 d . . . . .
H49A H 0.269403 0.424347 0.454253 0.043 Uiso 1 1 calc GR . . . .
H49B H 0.318253 0.360931 0.515950 0.043 Uiso 1 1 calc GR . . . .
H49C H 0.384431 0.467301 0.499772 0.043 Uiso 1 1 calc GR . . . .
C50 C 0.1303(2) 0.4178(2) 0.55134(16) 0.0336(7) Uani 1 1 d . . . . .
H50A H 0.087759 0.451720 0.581086 0.050 Uiso 1 1 calc GR . . . .
H50B H 0.139845 0.351826 0.569206 0.050 Uiso 1 1 calc GR . . . .
H50C H 0.089583 0.410302 0.505282 0.050 Uiso 1 1 calc GR . . . .
C51 C 0.4388(2) 0.93239(19) 0.75896(13) 0.0211(5) Uani 1 1 d . . . . .
C52 C 0.5370(2) 1.07397(19) 0.69775(15) 0.0273(6) Uani 1 1 d . . . . .
C53 C 0.3469(2) 1.0491(2) 0.82917(16) 0.0307(6) Uani 1 1 d . . . . .
C54 C 0.3380(3) 1.1155(2) 0.70653(15) 0.0309(6) Uani 1 1 d . . . . .
C55 C 0.5456(2) 1.1366(2) 0.82326(15) 0.0271(6) Uani 1 1 d . . . . .
C56 C 0.1178(2) 0.6507(2) 0.68912(14) 0.0228(5) Uani 1 1 d . . . . .
H56A H 0.072703 0.624118 0.725246 0.027 Uiso 1 1 calc R . . . .
H56B H 0.147664 0.594874 0.668377 0.027 Uiso 1 1 calc R . . . .
C57 C 0.0481(2) 0.7018(2) 0.63601(14) 0.0277(6) Uani 1 1 d . . . . .
H57A H -0.030888 0.669326 0.629945 0.033 Uiso 1 1 calc R . . . .
H57B H 0.078214 0.702162 0.591608 0.033 Uiso 1 1 calc R . . . .
C58 C 0.0589(2) 0.8064(2) 0.66609(15) 0.0284(6) Uani 1 1 d . . . . .
H58A H 0.044562 0.855150 0.630098 0.034 Uiso 1 1 calc R . . . .
H58B H 0.006054 0.809813 0.700209 0.034 Uiso 1 1 calc R . . . .
C59 C 0.1792(2) 0.8260(2) 0.69921(14) 0.0245(6) Uani 1 1 d . . . . .
H59A H 0.228716 0.858904 0.667109 0.029 Uiso 1 1 calc R . . . .
H59B H 0.185871 0.869344 0.740456 0.029 Uiso 1 1 calc R . . . .
C67 C 0.1618(4) 1.1495(3) 0.4963(3) 0.0490(18) Uani 0.5 1 d D U P A -1
H67A H 0.132191 1.205223 0.472626 0.073 Uiso 0.5 1 calc GR . P A -1
H67B H 0.221559 1.129062 0.472585 0.073 Uiso 0.5 1 calc GR . P A -1
H67C H 0.191999 1.170409 0.543252 0.073 Uiso 0.5 1 calc GR . P A -1
C68 C 0.0692(4) 1.0630(3) 0.4972(3) 0.0378(18) Uani 0.5 1 d DG U P A -1
C69 C 0.0533(5) 0.9865(4) 0.4479(4) 0.044(2) Uani 0.5 1 d DG U P A -1
H69 H 0.101322 0.988930 0.413259 0.053 Uiso 0.5 1 calc R . P A -1
C70 C -0.0315(6) 0.9071(4) 0.4490(5) 0.053(2) Uani 0.5 1 d DG U P A -1
H70 H -0.041516 0.855707 0.415008 0.063 Uiso 0.5 1 calc R . P A -1
C71 C -0.1019(6) 0.9020(4) 0.4993(5) 0.046(2) Uani 0.5 1 d DG U P A -1
H71 H -0.159872 0.847094 0.499988 0.055 Uiso 0.5 1 calc R . P A -1
C72 C -0.0875(5) 0.9776(4) 0.5488(4) 0.044(2) Uani 0.5 1 d DG U P A -1
H72 H -0.135675 0.974811 0.583386 0.053 Uiso 0.5 1 calc R . P A -1
C73 C -0.0028(4) 1.0566(4) 0.5473(3) 0.039(2) Uani 0.5 1 d DG U P A -1
H73 H 0.006639 1.108044 0.581234 0.047 Uiso 0.5 1 calc R . P A -1
C60 C 0.9975(4) 1.0799(4) 0.9256(2) 0.0849(17) Uani 1 1 d . . . . .
H60A H 0.948838 1.025266 0.944071 0.127 Uiso 1 1 calc GR . . . .
H60B H 0.996769 1.141668 0.951461 0.127 Uiso 1 1 calc GR . . . .
H60C H 1.074175 1.063961 0.929161 0.127 Uiso 1 1 calc GR . . . .
C61 C 0.9560(3) 1.0931(3) 0.85267(18) 0.0462(9) Uani 1 1 d . . . . .
C62 C 1.0042(3) 1.0510(2) 0.80137(18) 0.0403(8) Uani 1 1 d . . . . .
H62 H 1.064425 1.014072 0.812867 0.048 Uiso 1 1 calc R . . . .
C63 C 0.9653(3) 1.0623(3) 0.73395(19) 0.0454(8) Uani 1 1 d . . . . .
H63 H 0.998980 1.033284 0.699232 0.054 Uiso 1 1 calc R . . . .
C64 C 0.8776(3) 1.1154(3) 0.71645(18) 0.0459(8) Uani 1 1 d . . . . .
H64 H 0.850028 1.122300 0.669922 0.055 Uiso 1 1 calc R . . . .
C65 C 0.8308(3) 1.1582(3) 0.76692(18) 0.0443(8) Uani 1 1 d . . . . .
H65 H 0.771356 1.195982 0.755326 0.053 Uiso 1 1 calc R . . . .
C66 C 0.8694(3) 1.1467(3) 0.83430(19) 0.0439(8) Uani 1 1 d . . . . .
H66 H 0.835700 1.176223 0.868783 0.053 Uiso 1 1 calc R . . . .
H26 H 0.499(2) 0.6194(17) 0.5887(13) 0.009(6) Uiso 1 1 d . . . . .
H1 H 0.3797(19) 0.5786(17) 0.9175(13) 0.008(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb O1 2.1924(17) . ?
Yb O6 2.3076(17) . ?
Yb N1 2.2801(19) . ?
Yb N2 2.342(2) . ?
Yb N3 2.3000(18) . ?
Yb N4 2.3483(19) . ?
Yb C1 2.690(2) . ?
Yb C26 2.719(2) . ?
Mn C51 1.725(3) . ?
Mn C52 1.829(3) . ?
Mn C53 1.835(3) . ?
Mn C54 1.824(3) . ?
Mn C55 1.831(3) . ?
O1 C51 1.211(3) . ?
O2 C52 1.148(3) . ?
O3 C53 1.138(3) . ?
O4 C54 1.149(4) . ?
O5 C55 1.147(3) . ?
O6 C56 1.464(3) . ?
O6 C59 1.465(3) . ?
N1 C1 1.325(3) . ?
N1 C2 1.436(3) . ?
N2 C1 1.321(3) . ?
N2 C14 1.439(3) . ?
N3 C26 1.320(3) . ?
N3 C27 1.427(3) . ?
N4 C26 1.318(3) . ?
N4 C39 1.433(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.407(3) . ?
C3 C4 1.394(3) . ?
C3 C11 1.519(3) . ?
C4 C5 1.379(4) . ?
C5 C6 1.371(4) . ?
C6 C7 1.396(3) . ?
C7 C8 1.519(4) . ?
C8 C9 1.527(4) . ?
C8 C10 1.526(4) . ?
C11 C12 1.506(4) . ?
C11 C13 1.508(4) . ?
C14 C15 1.411(3) . ?
C14 C19 1.406(3) . ?
C15 C16 1.388(4) . ?
C15 C23 1.510(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.397(4) . ?
C19 C20 1.516(4) . ?
C20 C21 1.537(4) . ?
C20 C22 1.518(3) . ?
C23 C24 1.522(4) . ?
C23 C25 1.527(4) . ?
C27 C28 1.403(4) . ?
C27 C32 1.409(3) . ?
C28 C29 1.389(3) . ?
C28 C36 1.513(3) . ?
C29 C30 1.381(4) . ?
C30 C31 1.380(4) . ?
C31 C32 1.383(3) . ?
C32 C33 1.523(4) . ?
C33 C34 1.528(3) . ?
C33 C35 1.524(3) . ?
C36 C37 1.522(4) . ?
C36 C38 1.530(4) . ?
C39 C40 1.401(3) . ?
C39 C44 1.413(3) . ?
C40 C41 1.394(4) . ?
C40 C48 1.521(4) . ?
C41 C42 1.375(4) . ?
C42 C43 1.372(4) . ?
C43 C44 1.397(4) . ?
C44 C45 1.519(4) . ?
C45 C46 1.532(3) . ?
C45 C47 1.535(3) . ?
C48 C49 1.537(3) . ?
C48 C50 1.519(3) . ?
C56 C57 1.503(4) . ?
C57 C58 1.516(4) . ?
C58 C59 1.515(4) . ?
C67 C68 1.5060 . ?
C68 C69 1.3945 . ?
C68 C73 1.3923 . ?
C69 C70 1.3803 . ?
C70 C71 1.3817 . ?
C71 C72 1.3897 . ?
C72 C73 1.3774 . ?
C60 C61 1.489(5) . ?
C61 C62 1.388(5) . ?
C61 C66 1.376(5) . ?
C62 C63 1.376(5) . ?
C63 C64 1.380(5) . ?
C64 C65 1.370(5) . ?
C65 C66 1.376(5) . ?

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
_geom_angle_publ_flag
O1 Yb O6 82.26(6) . . ?
O1 Yb N1 122.99(7) . . ?
O1 Yb N2 92.51(7) . . ?
O1 Yb N3 106.12(7) . . ?
O1 Yb N4 101.02(7) . . ?
O1 Yb C1 108.80(7) . . ?
O1 Yb C26 103.52(7) . . ?
O6 Yb N2 129.16(6) . . ?
O6 Yb N4 80.23(6) . . ?
O6 Yb C1 105.86(6) . . ?
O6 Yb C26 109.20(7) . . ?
N1 Yb O6 82.07(6) . . ?
N1 Yb N2 58.85(7) . . ?
N1 Yb N3 121.57(7) . . ?
N1 Yb N4 129.34(7) . . ?
N1 Yb C1 29.48(7) . . ?
N1 Yb C26 133.39(7) . . ?
N2 Yb N4 149.38(7) . . ?
N2 Yb C1 29.40(7) . . ?
N2 Yb C26 121.08(7) . . ?
N3 Yb O6 138.03(7) . . ?
N3 Yb N2 92.11(7) . . ?
N3 Yb N4 57.85(7) . . ?
N3 Yb C1 109.66(7) . . ?
N3 Yb C26 28.99(7) . . ?
N4 Yb C1 150.07(7) . . ?
N4 Yb C26 28.98(7) . . ?
C1 Yb C26 134.73(7) . . ?
C51 Mn C52 89.71(12) . . ?
C51 Mn C53 91.58(12) . . ?
C51 Mn C54 118.61(13) . . ?
C51 Mn C55 120.04(13) . . ?
C52 Mn C53 178.53(13) . . ?
C52 Mn C55 90.63(12) . . ?
C54 Mn C52 90.03(13) . . ?
C54 Mn C53 89.96(13) . . ?
C54 Mn C55 121.34(13) . . ?
C55 Mn C53 88.12(12) . . ?
C51 O1 Yb 166.23(18) . . ?
C56 O6 Yb 117.72(13) . . ?
C56 O6 C59 109.11(19) . . ?
C59 O6 Yb 129.36(14) . . ?
C1 N1 Yb 92.66(14) . . ?
C1 N1 C2 117.2(2) . . ?
C2 N1 Yb 147.44(16) . . ?
C1 N2 Yb 90.04(15) . . ?
C1 N2 C14 117.4(2) . . ?
C14 N2 Yb 152.17(14) . . ?
C26 N3 Yb 93.38(14) . . ?
C26 N3 C27 119.17(19) . . ?
C27 N3 Yb 147.32(15) . . ?
C26 N4 Yb 91.30(15) . . ?
C26 N4 C39 121.20(19) . . ?
C39 N4 Yb 147.09(15) . . ?
N1 C1 Yb 57.86(12) . . ?
N2 C1 Yb 60.55(13) . . ?
N2 C1 N1 118.3(2) . . ?
C3 C2 N1 118.8(2) . . ?
C3 C2 C7 120.9(2) . . ?
C7 C2 N1 120.3(2) . . ?
C2 C3 C11 122.4(2) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 C11 118.8(2) . . ?
C5 C4 C3 120.8(2) . . ?
C6 C5 C4 120.0(2) . . ?
C5 C6 C7 121.7(2) . . ?
C2 C7 C8 123.9(2) . . ?
C6 C7 C2 117.8(2) . . ?
C6 C7 C8 118.3(2) . . ?
C7 C8 C9 112.1(2) . . ?
C7 C8 C10 111.1(2) . . ?
C10 C8 C9 109.9(2) . . ?
C12 C11 C3 110.8(2) . . ?
C12 C11 C13 109.4(3) . . ?
C13 C11 C3 112.9(2) . . ?
C15 C14 N2 120.0(2) . . ?
C19 C14 N2 119.3(2) . . ?
C19 C14 C15 120.6(2) . . ?
C14 C15 C23 121.2(2) . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 C23 120.5(2) . . ?
C17 C16 C15 121.8(3) . . ?
C18 C17 C16 119.5(2) . . ?
C17 C18 C19 121.4(3) . . ?
C14 C19 C20 122.9(2) . . ?
C18 C19 C14 118.5(2) . . ?
C18 C19 C20 118.6(2) . . ?
C19 C20 C21 111.3(2) . . ?
C19 C20 C22 112.1(2) . . ?
C22 C20 C21 109.2(2) . . ?
C15 C23 C24 110.5(2) . . ?
C15 C23 C25 114.6(2) . . ?
C24 C23 C25 108.9(2) . . ?
N3 C26 Yb 57.62(12) . . ?
N4 C26 Yb 59.72(12) . . ?
N4 C26 N3 117.0(2) . . ?
C28 C27 N3 118.7(2) . . ?
C28 C27 C32 121.7(2) . . ?
C32 C27 N3 119.6(2) . . ?
C27 C28 C36 120.8(2) . . ?
C29 C28 C27 117.8(2) . . ?
C29 C28 C36 121.4(2) . . ?
C30 C29 C28 121.2(2) . . ?
C31 C30 C29 120.1(2) . . ?
C30 C31 C32 121.3(2) . . ?
C27 C32 C33 121.3(2) . . ?
C31 C32 C27 117.8(2) . . ?
C31 C32 C33 120.8(2) . . ?
C32 C33 C34 114.2(2) . . ?
C32 C33 C35 111.6(2) . . ?
C35 C33 C34 109.3(2) . . ?
C28 C36 C37 114.0(2) . . ?
C28 C36 C38 110.7(2) . . ?
C37 C36 C38 109.5(2) . . ?
C40 C39 N4 120.3(2) . . ?
C40 C39 C44 120.2(2) . . ?
C44 C39 N4 119.4(2) . . ?
C39 C40 C48 122.7(2) . . ?
C41 C40 C39 118.7(2) . . ?
C41 C40 C48 118.6(2) . . ?
C42 C41 C40 121.5(3) . . ?
C43 C42 C41 119.6(2) . . ?
C42 C43 C44 121.6(2) . . ?
C39 C44 C45 121.3(2) . . ?
C43 C44 C39 118.3(2) . . ?
C43 C44 C45 120.3(2) . . ?
C44 C45 C46 109.4(2) . . ?
C44 C45 C47 113.2(2) . . ?
C46 C45 C47 109.4(2) . . ?
C40 C48 C49 110.0(2) . . ?
C50 C48 C40 112.4(2) . . ?
C50 C48 C49 109.7(2) . . ?
O1 C51 Mn 178.4(2) . . ?
O2 C52 Mn 177.9(2) . . ?
O3 C53 Mn 179.1(3) . . ?
O4 C54 Mn 176.9(3) . . ?
O5 C55 Mn 176.1(3) . . ?
O6 C56 C57 105.4(2) . . ?
C56 C57 C58 102.4(2) . . ?
C59 C58 C57 103.5(2) . . ?
O6 C59 C58 105.4(2) . . ?
C69 C68 C67 120.9 . . ?
C73 C68 C67 121.1 . . ?
C73 C68 C69 117.9 . . ?
C70 C69 C68 120.8 . . ?
C69 C70 C71 120.4 . . ?
C70 C71 C72 119.7 . . ?
C73 C72 C71 119.6 . . ?
C72 C73 C68 121.7 . . ?
C62 C61 C60 120.3(4) . . ?
C66 C61 C60 121.3(4) . . ?
C66 C61 C62 118.3(3) . . ?
C63 C62 C61 120.5(3) . . ?
C62 C63 C64 120.4(3) . . ?
C65 C64 C63 119.3(3) . . ?
C64 C65 C66 120.3(3) . . ?
C65 C66 C61 121.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ry347
_database_code_depnum_ccdc_archive 'CCDC 1905033'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2018-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C58 H76 Mn2 O12 Sm2), 3(C4 H8 O)'
_chemical_formula_sum            'C128 H176 Mn4 O27 Sm4'
_chemical_formula_weight         2967.84
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6229(4)
_cell_length_b                   12.8766(4)
_cell_length_c                   20.6420(7)
_cell_angle_alpha                101.808(3)
_cell_angle_beta                 94.242(3)
_cell_angle_gamma                90.676(3)
_cell_volume                     3273.91(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24925
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      1.62
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.6789
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.517
_diffrn_reflns_theta_min         1.616
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
 210 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12194
_reflns_number_total             18120
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;

_refine_diff_density_max         1.580
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         18120
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      0.954
_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)+(0.0552P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-H50F
 2.4 with sigma of 0.02
 C59-C60 \\sim C60-C61 \\sim C61-C62
 with sigma of 0.02
 C60-C62 \\sim C59-C61
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O12 \\sim C55B \\sim C56 \\sim C57B \\sim C58B: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
O12 \\sim C55A \\sim C56 \\sim C57A \\sim C58A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
C59 \\sim C60 \\sim C61 \\sim C62: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O13 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C45A(0.5) C46A(0.5) C47A(0.5) C48A(0.5) C49A(0.5) C50A(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) C51A(0.5) H51A(0.5) H51B(0.5) H51C(0.5)
 C52A(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C53A(0.5) H53A(0.5) H53B(0.5)
 H53C(0.5) C54A(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C46B(0.5) C45B(0.5)
 C47B(0.5) C48B(0.5) C49B(0.5) C50B(0.5) H50D(0.5) H50E(0.5) H50F(0.5)
 C51B(0.5) H51D(0.5) H51E(0.5) H51F(0.5) C52B(0.5) H52D(0.5) H52E(0.5)
 H52F(0.5) C53B(0.5) H53D(0.5) H53E(0.5) H53F(0.5) C54B(0.5) H54D(0.5)
 H54E(0.5) H54F(0.5) C55A(0.5) H55A(0.5) H55B(0.5) C55B(0.5) H55C(0.5)
 H55D(0.5) H56A(0.5) H56B(0.5) H56C(0.5) H56D(0.5) C57A(0.5) H57A(0.5)
 H57B(0.5) C57B(0.5) H57C(0.5) H57D(0.5) C58A(0.5) H58A(0.5) H58B(0.5)
 C58B(0.5) H58C(0.5) H58D(0.5) O13(0.5) C59(0.5) H59A(0.5) H59B(0.5) C60(0.5)
 H60A(0.5) H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5)
6.a :
 C45A(C46A,C47A,C48A,C49A,C50A,C51A,C52A,C53A,C54A), C46B(C45B,C47B,C48B,C49B,
 C50B,C51B,C52B,C53B,C54B)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C55A(H55A,
 H55B), C55B(H55C,H55D), C56(H56A,H56B), C56(H56C,H56D), C57A(H57A,H57B),
 C57B(H57C,H57D), C58A(H58A,H58B), C58B(H58C,H58D), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C66(H66A,H66B), C59(H59A,H59B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C50A(H50A,H50B,H50C), C51A(H51A,H51B,H51C), C52A(H52A,H52B,H52C),
 C53A(H53A,H53B,H53C), C54A(H54A,H54B,H54C), C50B(H50D,H50E,H50F), C51B(H51D,
 H51E,H51F), C52B(H52D,H52E,H52F), C53B(H53D,H53E,H53F), C54B(H54D,H54E,H54F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.75608(2) 0.87149(2) 0.68229(2) 0.01889(6) Uani 1 1 d . . . . .
Sm2 Sm 0.25932(2) 0.43141(2) 0.82203(2) 0.01838(6) Uani 1 1 d . . . . .
Mn1 Mn 0.97888(6) 1.14574(5) 0.87648(3) 0.02524(15) Uani 1 1 d . . . . .
Mn2 Mn 0.56233(5) 0.48975(5) 0.65991(3) 0.02137(14) Uani 1 1 d . . . . .
O1 O 0.8674(3) 1.0093(2) 0.75849(16) 0.0295(7) Uani 1 1 d . . . . .
O2 O 1.1293(2) 1.3087(2) 0.85329(16) 0.0282(7) Uani 1 1 d . . . . .
O3 O 0.9192(4) 1.1014(4) 1.0055(2) 0.0635(13) Uani 1 1 d . . . . .
O4 O 1.1611(3) 1.0011(3) 0.8754(2) 0.0503(10) Uani 1 1 d . . . . .
O5 O 0.8060(3) 1.3019(3) 0.8783(2) 0.0602(12) Uani 1 1 d . . . . .
O6 O 0.7800(3) 0.8083(3) 0.78999(16) 0.0317(8) Uani 1 1 d . . . . .
O7 O 0.6589(3) 0.7014(2) 0.66654(16) 0.0289(7) Uani 1 1 d . . . . .
O8 O 0.3989(2) 0.4622(3) 0.75063(15) 0.0283(7) Uani 1 1 d . . . . .
O9 O 0.6263(4) 0.3044(3) 0.5600(2) 0.0615(12) Uani 1 1 d . . . . .
O10 O 0.7342(3) 0.4534(4) 0.7590(2) 0.0546(11) Uani 1 1 d . . . . .
O11 O 0.4007(3) 0.5353(3) 0.55736(19) 0.0478(10) Uani 1 1 d . . . . .
O12 O 0.2857(3) 0.2534(2) 0.74438(17) 0.0338(7) Uani 1 1 d . U . . .
C1 C 0.9113(4) 1.0627(3) 0.8058(2) 0.0262(9) Uani 1 1 d . . . . .
C2 C 1.0703(4) 1.2460(4) 0.8649(2) 0.0264(9) Uani 1 1 d . . . . .
C3 C 0.9443(4) 1.1190(4) 0.9560(2) 0.0382(12) Uani 1 1 d . . . . .
C4 C 1.0908(4) 1.0560(4) 0.8770(2) 0.0354(12) Uani 1 1 d . . . . .
C5 C 0.8723(4) 1.2414(4) 0.8783(3) 0.0360(11) Uani 1 1 d . . . . .
C6 C 0.6123(4) 1.0095(4) 0.7388(2) 0.0325(11) Uani 1 1 d . . . . .
C7 C 0.5507(4) 0.9204(4) 0.7041(3) 0.0323(11) Uani 1 1 d . . . . .
C8 C 0.5584(4) 0.9132(4) 0.6348(3) 0.0315(11) Uani 1 1 d . . . . .
C9 C 0.6210(4) 1.0005(4) 0.6273(2) 0.0301(10) Uani 1 1 d . . . . .
C10 C 0.6551(4) 1.0593(3) 0.6908(2) 0.0286(10) Uani 1 1 d . . . . .
C11 C 0.6247(5) 1.0508(4) 0.8125(3) 0.0438(13) Uani 1 1 d . . . . .
H11A H 0.674625 1.008588 0.832332 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.557242 1.046962 0.830566 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.650278 1.123233 0.821585 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.4758(4) 0.8527(5) 0.7337(3) 0.0493(15) Uani 1 1 d . . . . .
H12A H 0.489355 0.779046 0.717788 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.403645 0.866663 0.720710 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.487222 0.869715 0.781199 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.4985(5) 0.8347(4) 0.5799(3) 0.0498(15) Uani 1 1 d . . . . .
H13A H 0.546363 0.804716 0.547470 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.442985 0.869957 0.559350 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.468089 0.779127 0.597988 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.6316(5) 1.0388(4) 0.5637(3) 0.0463(14) Uani 1 1 d . . . . .
H14A H 0.616210 0.981007 0.526491 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.702862 1.065318 0.562969 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.582610 1.094504 0.561065 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.7135(5) 1.1652(4) 0.7043(3) 0.0419(13) Uani 1 1 d . . . . .
H15A H 0.736780 1.185008 0.750571 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.666988 1.217922 0.692411 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.774100 1.160224 0.678372 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.9599(4) 0.8277(4) 0.6566(2) 0.0286(10) Uani 1 1 d . . . . .
C17 C 0.9251(4) 0.8942(4) 0.6124(2) 0.0310(10) Uani 1 1 d . . . . .
C18 C 0.8490(4) 0.8358(4) 0.5646(2) 0.0325(11) Uani 1 1 d . . . . .
C19 C 0.8362(4) 0.7337(4) 0.5798(2) 0.0318(10) Uani 1 1 d . . . . .
C20 C 0.9041(4) 0.7300(4) 0.6370(2) 0.0304(10) Uani 1 1 d . . . . .
C21 C 1.0519(4) 0.8527(5) 0.7089(3) 0.0439(13) Uani 1 1 d . . . . .
H21A H 1.051030 0.926181 0.730400 0.066 Uiso 1 1 calc GR . . . .
H21B H 1.117453 0.838659 0.688299 0.066 Uiso 1 1 calc GR . . . .
H21C H 1.045710 0.809201 0.741072 0.066 Uiso 1 1 calc GR . . . .
C22 C 0.9693(5) 1.0037(4) 0.6127(3) 0.0491(15) Uani 1 1 d . . . . .
H22A H 0.914616 1.045123 0.596445 0.074 Uiso 1 1 calc GR . . . .
H22B H 1.027220 0.998116 0.584603 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.994315 1.037485 0.657137 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.8076(5) 0.8631(5) 0.5004(3) 0.0510(15) Uani 1 1 d . . . . .
H23A H 0.734358 0.840502 0.490872 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.848271 0.827764 0.465218 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.813716 0.938431 0.503837 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.7690(5) 0.6439(4) 0.5372(3) 0.0474(15) Uani 1 1 d . . . . .
H24A H 0.762209 0.587510 0.560817 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.802302 0.617907 0.496865 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.699857 0.669057 0.526716 0.071 Uiso 1 1 calc GR . . . .
C25 C 0.9217(5) 0.6329(4) 0.6667(3) 0.0453(14) Uani 1 1 d . . . . .
H25A H 0.970686 0.650738 0.705403 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.950407 0.577774 0.634671 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.855273 0.608684 0.678869 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.8778(4) 0.8075(5) 0.8317(3) 0.0404(13) Uani 1 1 d . . . . .
H26A H 0.922783 0.868884 0.831323 0.048 Uiso 1 1 calc R . . . .
H26B H 0.916742 0.743716 0.816526 0.048 Uiso 1 1 calc R . . . .
C27 C 0.8430(5) 0.8103(5) 0.8999(3) 0.0463(14) Uani 1 1 d . . . . .
H27A H 0.833131 0.882626 0.923141 0.056 Uiso 1 1 calc R . . . .
H27B H 0.894079 0.776907 0.925972 0.056 Uiso 1 1 calc R . . . .
C28 C 0.7387(5) 0.7480(6) 0.8858(3) 0.0591(19) Uani 1 1 d . . . . .
H28A H 0.749960 0.672947 0.883372 0.071 Uiso 1 1 calc R . . . .
H28B H 0.690922 0.772846 0.920067 0.071 Uiso 1 1 calc R . . . .
C29 C 0.6957(5) 0.7673(6) 0.8217(3) 0.0600(19) Uani 1 1 d . . . . .
H29A H 0.666376 0.701757 0.793948 0.072 Uiso 1 1 calc R . . . .
H29B H 0.639276 0.818090 0.828133 0.072 Uiso 1 1 calc R . . . .
C30 C 0.6214(3) 0.6154(3) 0.6626(2) 0.0233(9) Uani 1 1 d . . . . .
C31 C 0.4639(4) 0.4715(3) 0.7138(2) 0.0243(9) Uani 1 1 d . . . . .
C32 C 0.6019(5) 0.3754(4) 0.5989(3) 0.0383(12) Uani 1 1 d . . . . .
C33 C 0.6680(4) 0.4655(4) 0.7205(3) 0.0334(11) Uani 1 1 d . . . . .
C34 C 0.4613(4) 0.5169(4) 0.5967(2) 0.0307(10) Uani 1 1 d . . . . .
C35 C 0.1449(4) 0.6112(4) 0.8189(3) 0.0360(12) Uani 1 1 d . . . . .
C36 C 0.0680(4) 0.5288(4) 0.8167(2) 0.0268(10) Uani 1 1 d . . . . .
C37 C 0.0714(3) 0.4572(4) 0.7555(2) 0.0260(10) Uani 1 1 d . . . . .
C38 C 0.1505(4) 0.4944(4) 0.7195(2) 0.0303(11) Uani 1 1 d . . . . .
C39 C 0.1962(4) 0.5888(4) 0.7586(3) 0.0341(12) Uani 1 1 d . . . . .
C40 C 0.1569(6) 0.7141(4) 0.8683(4) 0.068(2) Uani 1 1 d D . . . .
H40A H 0.131033 0.705210 0.909490 0.101 Uiso 1 1 calc GR . . . .
H40B H 0.116865 0.767316 0.851685 0.101 Uiso 1 1 calc GR . . . .
H40C H 0.230586 0.735935 0.875574 0.101 Uiso 1 1 calc GR . . . .
C41 C -0.0104(4) 0.5258(5) 0.8678(3) 0.0422(13) Uani 1 1 d . . . . .
H41A H -0.012816 0.456091 0.877602 0.063 Uiso 1 1 calc GR . . . .
H41B H -0.079550 0.542459 0.850795 0.063 Uiso 1 1 calc GR . . . .
H41C H 0.011191 0.576793 0.907553 0.063 Uiso 1 1 calc GR . . . .
C42 C -0.0042(4) 0.3650(4) 0.7290(3) 0.0379(12) Uani 1 1 d . . . . .
H42A H 0.034645 0.305129 0.708334 0.057 Uiso 1 1 calc GR . . . .
H42B H -0.055399 0.383725 0.696863 0.057 Uiso 1 1 calc GR . . . .
H42C H -0.040083 0.347165 0.764796 0.057 Uiso 1 1 calc GR . . . .
C43 C 0.1738(5) 0.4429(5) 0.6495(3) 0.0494(15) Uani 1 1 d . . . . .
H43A H 0.242866 0.466268 0.640810 0.074 Uiso 1 1 calc GR . . . .
H43B H 0.121174 0.462582 0.618576 0.074 Uiso 1 1 calc GR . . . .
H43C H 0.172232 0.367152 0.644797 0.074 Uiso 1 1 calc GR . . . .
C44 C 0.2766(4) 0.6621(5) 0.7390(4) 0.063(2) Uani 1 1 d . . . . .
H44A H 0.329274 0.685099 0.775294 0.094 Uiso 1 1 calc GR . . . .
H44B H 0.241412 0.722737 0.728160 0.094 Uiso 1 1 calc GR . . . .
H44C H 0.310289 0.625150 0.701078 0.094 Uiso 1 1 calc GR . . . .
C45A C 0.3665(4) 0.5341(3) 0.9441(2) 0.033(2) Uiso 0.5 1 d . . P A 1
C46A C 0.4472(4) 0.4921(4) 0.9031(2) 0.031(2) Uiso 0.5 1 d G . P A 1
C47A C 0.4381(4) 0.3801(4) 0.8913(3) 0.031(2) Uiso 0.5 1 d G . P A 1
C48A C 0.3517(4) 0.3529(4) 0.9251(3) 0.026(3) Uiso 0.5 1 d G . P A 1
C49A C 0.3075(4) 0.4480(3) 0.9577(2) 0.040(4) Uiso 0.5 1 d G . P A 1
C50A C 0.3470(6) 0.6498(5) 0.9690(4) 0.039(2) Uiso 0.5 1 d G . P A 1
H50A H 0.405192 0.681155 0.999531 0.059 Uiso 0.5 1 calc GR . P A 1
H50B H 0.282346 0.657089 0.991093 0.059 Uiso 0.5 1 calc GR . P A 1
H50C H 0.340801 0.685001 0.932185 0.059 Uiso 0.5 1 calc GR . P A 1
C51A C 0.5285(6) 0.5554(5) 0.8767(4) 0.051(3) Uiso 0.5 1 d G . P A 1
H51A H 0.494018 0.591273 0.844840 0.077 Uiso 0.5 1 calc GR . P A 1
H51B H 0.580293 0.508660 0.855762 0.077 Uiso 0.5 1 calc GR . P A 1
H51C H 0.563040 0.606744 0.912617 0.077 Uiso 0.5 1 calc GR . P A 1
C52A C 0.5079(6) 0.3036(6) 0.8502(4) 0.060(4) Uiso 0.5 1 d G . P A 1
H52A H 0.469116 0.237901 0.832996 0.090 Uiso 0.5 1 calc GR . P A 1
H52B H 0.569521 0.290752 0.877240 0.090 Uiso 0.5 1 calc GR . P A 1
H52C H 0.529557 0.333077 0.813969 0.090 Uiso 0.5 1 calc GR . P A 1
C53A C 0.3136(6) 0.2422(5) 0.9261(4) 0.076(5) Uiso 0.5 1 d G . P A 1
H53A H 0.245963 0.244961 0.944691 0.114 Uiso 0.5 1 calc GR . P A 1
H53B H 0.364029 0.210204 0.952581 0.114 Uiso 0.5 1 calc GR . P A 1
H53C H 0.306480 0.200817 0.881591 0.114 Uiso 0.5 1 calc GR . P A 1
C54A C 0.2142(5) 0.4562(5) 0.9995(4) 0.0210(17) Uiso 0.5 1 d G . P A 1
H54A H 0.238422 0.481015 1.045360 0.032 Uiso 0.5 1 calc GR . P A 1
H54B H 0.179892 0.387714 0.993919 0.032 Uiso 0.5 1 calc GR . P A 1
H54C H 0.164737 0.505269 0.986026 0.032 Uiso 0.5 1 calc GR . P A 1
C46B C 0.4262(4) 0.5240(4) 0.9099(3) 0.037(2) Uiso 0.5 1 d . . P A 2
C45B C 0.3342(4) 0.5394(4) 0.9464(3) 0.034(2) Uiso 0.5 1 d G . P A 2
C47B C 0.4461(4) 0.4131(4) 0.8954(2) 0.033(2) Uiso 0.5 1 d G . P A 2
C48B C 0.3663(4) 0.3600(4) 0.9229(3) 0.035(4) Uiso 0.5 1 d G . P A 2
C49B C 0.2971(4) 0.4380(4) 0.9544(3) 0.025(3) Uiso 0.5 1 d G . P A 2
C50B C 0.2843(7) 0.6449(5) 0.9722(4) 0.092(6) Uiso 0.5 1 d G . P A 2
H50D H 0.310849 0.671724 1.017364 0.139 Uiso 0.5 1 calc GR . P A 2
H50E H 0.208466 0.635169 0.970013 0.139 Uiso 0.5 1 calc GR . P A 2
H50F H 0.301880 0.694512 0.945436 0.139 Uiso 0.5 1 calc DGR . P A 2
C51B C 0.4916(6) 0.6103(5) 0.8900(4) 0.050(3) Uiso 0.5 1 d G . P A 2
H51D H 0.446833 0.668311 0.884754 0.074 Uiso 0.5 1 calc GR . P A 2
H51E H 0.521452 0.582315 0.848728 0.074 Uiso 0.5 1 calc GR . P A 2
H51F H 0.547742 0.634977 0.923760 0.074 Uiso 0.5 1 calc GR . P A 2
C52B C 0.5363(6) 0.3609(5) 0.8573(4) 0.049(3) Uiso 0.5 1 d G . P A 2
H52D H 0.529031 0.372571 0.812697 0.074 Uiso 0.5 1 calc GR . P A 2
H52E H 0.533982 0.286074 0.856289 0.074 Uiso 0.5 1 calc GR . P A 2
H52F H 0.602977 0.391089 0.878692 0.074 Uiso 0.5 1 calc GR . P A 2
C53B C 0.3568(6) 0.2415(5) 0.9193(4) 0.035(2) Uiso 0.5 1 d G . P A 2
H53D H 0.300751 0.226967 0.945430 0.052 Uiso 0.5 1 calc GR . P A 2
H53E H 0.422603 0.216831 0.936157 0.052 Uiso 0.5 1 calc GR . P A 2
H53F H 0.340919 0.205656 0.873952 0.052 Uiso 0.5 1 calc GR . P A 2
C54B C 0.2011(6) 0.4169(5) 0.9902(4) 0.054(3) Uiso 0.5 1 d G . P A 2
H54D H 0.139381 0.446074 0.971261 0.081 Uiso 0.5 1 calc GR . P A 2
H54E H 0.212720 0.449603 1.036414 0.081 Uiso 0.5 1 calc GR . P A 2
H54F H 0.190200 0.341799 0.985633 0.081 Uiso 0.5 1 calc GR . P A 2
C55A C 0.3571(11) 0.2299(11) 0.6879(6) 0.0372(18) Uani 0.5 1 d . U P B 1
H55A H 0.329674 0.261640 0.651527 0.045 Uiso 0.5 1 calc R . P B 1
H55B H 0.428099 0.258952 0.702581 0.045 Uiso 0.5 1 calc R . P B 1
C55B C 0.3865(12) 0.2180(13) 0.7173(9) 0.075(4) Uani 0.5 1 d . U P B 2
H55C H 0.436881 0.204143 0.752093 0.091 Uiso 0.5 1 calc R . P B 2
H55D H 0.417111 0.271641 0.696865 0.091 Uiso 0.5 1 calc R . P B 2
C56 C 0.3599(5) 0.1190(5) 0.6669(3) 0.0551(13) Uani 1 1 d . U . . .
H56A H 0.432206 0.095308 0.671589 0.066 Uiso 0.5 1 calc R . P B 1
H56B H 0.333593 0.097965 0.620643 0.066 Uiso 0.5 1 calc R . P B 1
H56C H 0.365288 0.132113 0.622636 0.066 Uiso 0.5 1 calc R . P B 2
H56D H 0.409252 0.064190 0.673459 0.066 Uiso 0.5 1 calc R . P B 2
C57A C 0.2904(11) 0.0703(10) 0.7099(7) 0.055(2) Uani 0.5 1 d . U P B 1
H57A H 0.242588 0.016718 0.682454 0.066 Uiso 0.5 1 calc R . P B 1
H57B H 0.334014 0.036739 0.740052 0.066 Uiso 0.5 1 calc R . P B 1
C57B C 0.2587(8) 0.0866(8) 0.6737(6) 0.038(2) Uani 0.5 1 d . U P B 2
H57C H 0.259915 0.023102 0.692179 0.046 Uiso 0.5 1 calc R . P B 2
H57D H 0.218714 0.070281 0.630695 0.046 Uiso 0.5 1 calc R . P B 2
C58A C 0.2309(11) 0.1531(10) 0.7467(7) 0.0413(19) Uani 0.5 1 d . U P B 1
H58A H 0.228746 0.144839 0.792215 0.050 Uiso 0.5 1 calc R . P B 1
H58B H 0.158683 0.151538 0.726844 0.050 Uiso 0.5 1 calc R . P B 1
C58B C 0.2083(11) 0.1729(11) 0.7182(7) 0.053(3) Uani 0.5 1 d . U P B 2
H58C H 0.150782 0.201172 0.693861 0.064 Uiso 0.5 1 calc R . P B 2
H58D H 0.179236 0.146082 0.754005 0.064 Uiso 0.5 1 calc R . P B 2
O14 O 0.1329(8) 0.8250(7) 0.4925(5) 0.151(3) Uani 1 1 d . . . C -1
C63 C 0.1836(7) 0.7993(8) 0.5445(5) 0.092(3) Uani 1 1 d . . . C -1
H63A H 0.161613 0.844592 0.584534 0.111 Uiso 1 1 calc R . . C -1
H63B H 0.259323 0.810884 0.542951 0.111 Uiso 1 1 calc R . . C -1
C64 C 0.1611(8) 0.6826(8) 0.5468(4) 0.093(3) Uani 1 1 d . . . C -1
H64A H 0.129732 0.675925 0.587330 0.112 Uiso 1 1 calc R . . C -1
H64B H 0.225010 0.641358 0.542540 0.112 Uiso 1 1 calc R . . C -1
C65 C 0.0806(9) 0.6493(8) 0.4848(7) 0.136(5) Uani 1 1 d . . . C -1
H65A H 0.099278 0.582615 0.457202 0.164 Uiso 1 1 calc R . . C -1
H65B H 0.008648 0.643270 0.497412 0.164 Uiso 1 1 calc R . . C -1
C66 C 0.0930(9) 0.7381(10) 0.4511(5) 0.112(4) Uani 1 1 d . . . C -1
H66A H 0.139695 0.717817 0.415650 0.135 Uiso 1 1 calc R . . C -1
H66B H 0.024355 0.753414 0.431393 0.135 Uiso 1 1 calc R . . C -1
O13 O 0.4473(12) 1.0699(10) 1.0585(7) 0.100(4) Uani 0.5 1 d . U P D -1
C59 C 0.401(2) 0.992(3) 1.0090(13) 0.091(6) Uani 0.5 1 d D U P D -1
H59A H 0.338467 1.018613 0.987835 0.109 Uiso 0.5 1 calc R . P D -1
H59B H 0.378294 0.932026 1.027159 0.109 Uiso 0.5 1 calc R . P D -1
C60 C 0.4819(19) 0.957(3) 0.9588(11) 0.100(6) Uani 0.5 1 d D U P D -1
H60A H 0.456940 0.969442 0.915464 0.120 Uiso 0.5 1 calc R . P D -1
H60B H 0.497207 0.882889 0.955076 0.120 Uiso 0.5 1 calc R . P D -1
C61 C 0.579(2) 1.027(3) 0.9870(12) 0.099(7) Uani 0.5 1 d D U P D -1
H61A H 0.643941 0.987068 0.981319 0.119 Uiso 0.5 1 calc R . P D -1
H61B H 0.584266 1.087401 0.965840 0.119 Uiso 0.5 1 calc R . P D -1
C62 C 0.5615(17) 1.063(2) 1.0599(10) 0.091(5) Uani 0.5 1 d D U P D -1
H62A H 0.586820 1.010857 1.085153 0.110 Uiso 0.5 1 calc R . P D -1
H62B H 0.596349 1.130750 1.078575 0.110 Uiso 0.5 1 calc R . P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.463(3) . ?
Sm1 O6 2.518(3) . ?
Sm1 O7 2.449(3) . ?
Sm1 C6 2.712(5) . ?
Sm1 C7 2.723(5) . ?
Sm1 C8 2.714(5) . ?
Sm1 C10 2.727(4) . ?
Sm1 C16 2.708(5) . ?
Sm1 C17 2.708(5) . ?
Sm1 C18 2.733(5) . ?
Sm1 C19 2.733(5) . ?
Sm1 C20 2.708(5) . ?
Sm2 O2 2.474(3) 1_445 ?
Sm2 O8 2.458(3) . ?
Sm2 O12 2.555(3) . ?
Sm2 C36 2.740(4) . ?
Sm2 C37 2.711(4) . ?
Sm2 C38 2.707(4) . ?
Sm2 C39 2.725(4) . ?
Sm2 C47A 2.742(5) . ?
Sm2 C48A 2.728(5) . ?
Sm2 C47B 2.746(5) . ?
Sm2 C48B 2.720(5) . ?
Sm2 C49B 2.723(6) . ?
Mn1 C1 1.776(5) . ?
Mn1 C2 1.785(4) . ?
Mn1 C3 1.827(5) . ?
Mn1 C4 1.837(6) . ?
Mn1 C5 1.832(6) . ?
Mn2 C30 1.762(4) . ?
Mn2 C31 1.772(4) . ?
Mn2 C32 1.831(5) . ?
Mn2 C33 1.834(5) . ?
Mn2 C34 1.845(5) . ?
O1 C1 1.171(5) . ?
O2 C2 1.165(5) . ?
O3 C3 1.156(6) . ?
O4 C4 1.139(7) . ?
O5 C5 1.149(6) . ?
O6 C26 1.453(6) . ?
O6 C29 1.439(6) . ?
O7 C30 1.184(5) . ?
O8 C31 1.181(5) . ?
O9 C32 1.149(6) . ?
O10 C33 1.144(6) . ?
O11 C34 1.136(6) . ?
O12 C55A 1.511(14) . ?
O12 C55B 1.467(15) . ?
O12 C58A 1.468(13) . ?
O12 C58B 1.410(13) . ?
C6 C7 1.412(7) . ?
C6 C10 1.419(6) . ?
C6 C11 1.501(7) . ?
C7 C8 1.425(7) . ?
C7 C12 1.520(6) . ?
C8 C9 1.407(6) . ?
C8 C13 1.504(7) . ?
C9 C10 1.408(7) . ?
C9 C14 1.508(6) . ?
C10 C15 1.508(6) . ?
C16 C17 1.424(6) . ?
C16 C20 1.405(7) . ?
C16 C21 1.509(7) . ?
C17 C18 1.415(7) . ?
C17 C22 1.509(7) . ?
C18 C19 1.423(6) . ?
C18 C23 1.500(7) . ?
C19 C20 1.415(7) . ?
C19 C24 1.511(7) . ?
C20 C25 1.512(6) . ?
C26 C27 1.498(7) . ?
C27 C28 1.512(8) . ?
C28 C29 1.464(7) . ?
C35 C36 1.421(6) . ?
C35 C39 1.423(7) . ?
C35 C40 1.497(8) . ?
C36 C37 1.408(7) . ?
C36 C41 1.504(7) . ?
C37 C38 1.423(6) . ?
C37 C42 1.499(6) . ?
C38 C39 1.405(7) . ?
C38 C43 1.512(7) . ?
C39 C44 1.511(6) . ?
C45A C46A 1.414(3) . ?
C45A C49A 1.414(3) . ?
C45A C50A 1.503(3) . ?
C46A C47A 1.414(3) . ?
C46A C51A 1.503(3) . ?
C47A C48A 1.415(3) . ?
C47A C52A 1.503(3) . ?
C48A C49A 1.413(3) . ?
C48A C53A 1.504(3) . ?
C49A C54A 1.504(3) . ?
C46B C45B 1.426(3) . ?
C46B C47B 1.426(3) . ?
C46B C51B 1.517(3) . ?
C45B C49B 1.427(3) . ?
C45B C50B 1.516(3) . ?
C47B C48B 1.425(3) . ?
C47B C52B 1.517(3) . ?
C48B C49B 1.427(3) . ?
C48B C53B 1.516(3) . ?
C49B C54B 1.515(3) . ?
C55A C56 1.406(15) . ?
C55B C56 1.489(16) . ?
C56 C57A 1.510(14) . ?
C56 C57B 1.365(12) . ?
C57A C58A 1.432(18) . ?
C57B C58B 1.473(17) . ?
O14 C63 1.311(11) . ?
O14 C66 1.329(11) . ?
C63 C64 1.537(12) . ?
C64 C65 1.558(14) . ?
C65 C66 1.467(13) . ?
O13 C59 1.37(3) . ?
O13 C62 1.44(3) . ?
C59 C60 1.517(16) . ?
C60 C61 1.521(18) . ?
C61 C62 1.514(17) . ?

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
_geom_angle_publ_flag
O1 Sm1 O6 74.34(10) . . ?
O1 Sm1 C6 76.67(14) . . ?
O1 Sm1 C7 106.31(14) . . ?
O1 Sm1 C8 121.34(13) . . ?
O1 Sm1 C10 72.23(12) . . ?
O1 Sm1 C16 73.74(13) . . ?
O1 Sm1 C17 76.74(13) . . ?
O1 Sm1 C18 106.04(13) . . ?
O1 Sm1 C19 122.38(13) . . ?
O1 Sm1 C20 101.08(13) . . ?
O6 Sm1 C6 88.06(13) . . ?
O6 Sm1 C7 91.00(13) . . ?
O6 Sm1 C8 119.59(13) . . ?
O6 Sm1 C10 114.49(13) . . ?
O6 Sm1 C16 91.32(12) . . ?
O6 Sm1 C17 120.60(13) . . ?
O6 Sm1 C18 136.50(13) . . ?
O6 Sm1 C19 112.19(13) . . ?
O6 Sm1 C20 86.81(13) . . ?
O7 Sm1 O1 147.03(10) . . ?
O7 Sm1 O6 72.69(10) . . ?
O7 Sm1 C6 101.84(13) . . ?
O7 Sm1 C7 74.17(13) . . ?
O7 Sm1 C8 76.11(13) . . ?
O7 Sm1 C10 122.24(12) . . ?
O7 Sm1 C16 107.14(13) . . ?
O7 Sm1 C17 121.23(13) . . ?
O7 Sm1 C18 97.99(13) . . ?
O7 Sm1 C19 71.70(13) . . ?
O7 Sm1 C20 77.42(13) . . ?
C6 Sm1 C7 30.11(15) . . ?
C6 Sm1 C8 50.14(16) . . ?
C6 Sm1 C10 30.24(13) . . ?
C6 Sm1 C18 135.10(14) . . ?
C6 Sm1 C19 154.59(15) . . ?
C7 Sm1 C10 49.49(13) . . ?
C7 Sm1 C18 128.15(15) . . ?
C7 Sm1 C19 129.73(16) . . ?
C8 Sm1 C7 30.40(15) . . ?
C8 Sm1 C10 49.62(14) . . ?
C8 Sm1 C18 97.77(15) . . ?
C8 Sm1 C19 104.86(16) . . ?
C10 Sm1 C18 106.40(15) . . ?
C10 Sm1 C19 133.31(14) . . ?
C16 Sm1 C6 149.41(15) . . ?
C16 Sm1 C7 177.60(14) . . ?
C16 Sm1 C8 147.59(15) . . ?
C16 Sm1 C10 128.73(14) . . ?
C16 Sm1 C18 49.91(14) . . ?
C16 Sm1 C19 49.68(14) . . ?
C17 Sm1 C6 132.88(15) . . ?
C17 Sm1 C7 147.11(14) . . ?
C17 Sm1 C8 119.80(15) . . ?
C17 Sm1 C10 103.99(14) . . ?
C17 Sm1 C16 30.49(14) . . ?
C17 Sm1 C18 30.14(14) . . ?
C17 Sm1 C19 49.81(14) . . ?
C18 Sm1 C19 30.18(14) . . ?
C20 Sm1 C6 174.80(14) . . ?
C20 Sm1 C7 150.82(15) . . ?
C20 Sm1 C8 133.86(16) . . ?
C20 Sm1 C10 153.71(14) . . ?
C20 Sm1 C16 30.07(14) . . ?
C20 Sm1 C17 50.03(14) . . ?
C20 Sm1 C18 49.92(14) . . ?
C20 Sm1 C19 30.15(14) . . ?
O2 Sm2 O12 75.55(10) 1_445 . ?
O2 Sm2 C36 74.70(12) 1_445 . ?
O2 Sm2 C37 73.53(11) 1_445 . ?
O2 Sm2 C38 101.97(12) 1_445 . ?
O2 Sm2 C39 121.55(12) 1_445 . ?
O2 Sm2 C47A 99.27(12) 1_445 . ?
O2 Sm2 C48A 72.04(12) 1_445 . ?
O2 Sm2 C47B 106.15(12) 1_445 . ?
O2 Sm2 C48B 76.52(12) 1_445 . ?
O2 Sm2 C49B 72.39(13) 1_445 . ?
O8 Sm2 O2 149.15(11) . 1_445 ?
O8 Sm2 O12 73.61(10) . . ?
O8 Sm2 C36 121.05(12) . . ?
O8 Sm2 C37 106.46(12) . . ?
O8 Sm2 C38 76.49(12) . . ?
O8 Sm2 C39 71.82(13) . . ?
O8 Sm2 C47A 78.39(12) . . ?
O8 Sm2 C48A 108.17(12) . . ?
O8 Sm2 C47B 75.49(12) . . ?
O8 Sm2 C48B 103.91(12) . . ?
O8 Sm2 C49B 123.13(13) . . ?
O12 Sm2 C36 119.98(13) . . ?
O12 Sm2 C37 91.64(13) . . ?
O12 Sm2 C38 88.35(13) . . ?
O12 Sm2 C39 114.19(14) . . ?
O12 Sm2 C47A 84.08(13) . . ?
O12 Sm2 C48A 89.32(13) . . ?
O12 Sm2 C47B 91.33(13) . . ?
O12 Sm2 C48B 89.64(13) . . ?
O12 Sm2 C49B 116.52(13) . . ?
C36 Sm2 C47A 151.40(14) . . ?
C36 Sm2 C47B 146.90(14) . . ?
C37 Sm2 C36 29.93(14) . . ?
C37 Sm2 C39 49.77(13) . . ?
C37 Sm2 C47A 172.40(14) . . ?
C37 Sm2 C48A 144.14(14) . . ?
C37 Sm2 C47B 176.83(15) . . ?
C37 Sm2 C48B 148.67(13) . . ?
C37 Sm2 C49B 127.47(15) . . ?
C38 Sm2 C36 49.85(14) . . ?
C38 Sm2 C37 30.45(13) . . ?
C38 Sm2 C39 29.99(15) . . ?
C38 Sm2 C47A 154.87(14) . . ?
C38 Sm2 C48A 173.95(15) . . ?
C38 Sm2 C47B 150.86(14) . . ?
C38 Sm2 C48B 177.74(15) . . ?
C38 Sm2 C49B 150.90(15) . . ?
C39 Sm2 C36 49.77(13) . . ?
C39 Sm2 C47A 137.81(14) . . ?
C39 Sm2 C48A 154.55(16) . . ?
C39 Sm2 C47B 129.61(14) . . ?
C48A Sm2 C36 127.42(14) . . ?
C48A Sm2 C47A 29.97(7) . . ?
C48B Sm2 C36 130.73(14) . . ?
C48B Sm2 C39 152.27(15) . . ?
C48B Sm2 C47B 30.22(7) . . ?
C48B Sm2 C49B 30.39(7) . . ?
C49B Sm2 C36 102.04(14) . . ?
C49B Sm2 C39 129.28(16) . . ?
C49B Sm2 C47B 49.90(11) . . ?
C1 Mn1 C2 119.2(2) . . ?
C1 Mn1 C3 114.6(2) . . ?
C1 Mn1 C4 93.0(2) . . ?
C1 Mn1 C5 89.9(2) . . ?
C2 Mn1 C3 126.2(2) . . ?
C2 Mn1 C4 88.4(2) . . ?
C2 Mn1 C5 89.0(2) . . ?
C3 Mn1 C4 89.7(2) . . ?
C3 Mn1 C5 90.4(2) . . ?
C5 Mn1 C4 176.8(2) . . ?
C30 Mn2 C31 121.7(2) . . ?
C30 Mn2 C32 119.2(2) . . ?
C30 Mn2 C33 89.1(2) . . ?
C30 Mn2 C34 88.82(19) . . ?
C31 Mn2 C32 119.1(2) . . ?
C31 Mn2 C33 91.0(2) . . ?
C31 Mn2 C34 91.8(2) . . ?
C32 Mn2 C33 90.9(2) . . ?
C32 Mn2 C34 88.4(2) . . ?
C33 Mn2 C34 177.1(2) . . ?
C1 O1 Sm1 163.9(3) . . ?
C2 O2 Sm2 175.8(3) . 1_665 ?
C26 O6 Sm1 127.6(3) . . ?
C29 O6 Sm1 124.7(3) . . ?
C29 O6 C26 107.7(4) . . ?
C30 O7 Sm1 172.6(3) . . ?
C31 O8 Sm2 176.1(3) . . ?
C55A O12 Sm2 128.1(5) . . ?
C55B O12 Sm2 125.1(6) . . ?
C58A O12 Sm2 125.1(6) . . ?
C58A O12 C55A 106.9(8) . . ?
C58B O12 Sm2 127.6(6) . . ?
C58B O12 C55B 107.3(8) . . ?
O1 C1 Mn1 178.8(4) . . ?
O2 C2 Mn1 175.8(4) . . ?
O3 C3 Mn1 177.8(5) . . ?
O4 C4 Mn1 177.7(5) . . ?
O5 C5 Mn1 178.7(5) . . ?
C7 C6 Sm1 75.4(3) . . ?
C7 C6 C10 107.4(4) . . ?
C7 C6 C11 127.3(5) . . ?
C10 C6 Sm1 75.5(3) . . ?
C10 C6 C11 125.1(5) . . ?
C11 C6 Sm1 118.7(3) . . ?
C6 C7 Sm1 74.5(3) . . ?
C6 C7 C8 108.2(4) . . ?
C6 C7 C12 126.5(5) . . ?
C8 C7 Sm1 74.4(3) . . ?
C8 C7 C12 124.7(5) . . ?
C12 C7 Sm1 123.9(3) . . ?
C7 C8 Sm1 75.2(3) . . ?
C7 C8 C13 125.7(5) . . ?
C9 C8 Sm1 76.1(3) . . ?
C9 C8 C7 107.5(4) . . ?
C9 C8 C13 126.3(5) . . ?
C13 C8 Sm1 120.7(4) . . ?
C8 C9 Sm1 74.0(3) . . ?
C8 C9 C10 108.4(4) . . ?
C8 C9 C14 126.2(5) . . ?
C10 C9 Sm1 74.6(3) . . ?
C10 C9 C14 124.3(4) . . ?
C14 C9 Sm1 127.2(4) . . ?
C6 C10 Sm1 74.3(3) . . ?
C6 C10 C15 126.3(5) . . ?
C9 C10 Sm1 75.6(3) . . ?
C9 C10 C6 108.4(4) . . ?
C9 C10 C15 124.8(4) . . ?
C15 C10 Sm1 122.9(3) . . ?
C17 C16 Sm1 74.7(3) . . ?
C17 C16 C21 125.4(4) . . ?
C20 C16 Sm1 74.9(3) . . ?
C20 C16 C17 108.1(4) . . ?
C20 C16 C21 126.0(4) . . ?
C21 C16 Sm1 123.1(3) . . ?
C16 C17 Sm1 74.8(3) . . ?
C16 C17 C22 125.8(5) . . ?
C18 C17 Sm1 75.9(3) . . ?
C18 C17 C16 107.9(4) . . ?
C18 C17 C22 126.0(4) . . ?
C22 C17 Sm1 119.8(4) . . ?
C17 C18 Sm1 74.0(3) . . ?
C17 C18 C19 107.7(4) . . ?
C17 C18 C23 127.1(4) . . ?
C19 C18 Sm1 74.9(3) . . ?
C19 C18 C23 123.7(5) . . ?
C23 C18 Sm1 127.8(4) . . ?
C18 C19 Sm1 74.9(3) . . ?
C18 C19 C24 124.3(5) . . ?
C20 C19 Sm1 73.9(3) . . ?
C20 C19 C18 108.0(4) . . ?
C20 C19 C24 127.4(5) . . ?
C24 C19 Sm1 121.7(3) . . ?
C16 C20 Sm1 75.0(3) . . ?
C16 C20 C19 108.3(4) . . ?
C16 C20 C25 126.1(5) . . ?
C19 C20 Sm1 75.9(3) . . ?
C19 C20 C25 125.3(5) . . ?
C25 C20 Sm1 120.4(3) . . ?
O6 C26 C27 105.1(4) . . ?
C26 C27 C28 102.7(4) . . ?
C29 C28 C27 104.5(4) . . ?
O6 C29 C28 108.6(5) . . ?
O7 C30 Mn2 177.4(4) . . ?
O8 C31 Mn2 178.1(4) . . ?
O9 C32 Mn2 179.1(5) . . ?
O10 C33 Mn2 178.1(5) . . ?
O11 C34 Mn2 178.3(4) . . ?
C36 C35 Sm2 74.5(3) . . ?
C36 C35 C39 107.9(4) . . ?
C36 C35 C40 126.8(5) . . ?
C39 C35 Sm2 73.9(3) . . ?
C39 C35 C40 124.3(5) . . ?
C40 C35 Sm2 126.4(4) . . ?
C35 C36 Sm2 75.5(3) . . ?
C35 C36 C41 125.6(5) . . ?
C37 C36 Sm2 73.9(3) . . ?
C37 C36 C35 107.8(4) . . ?
C37 C36 C41 126.4(4) . . ?
C41 C36 Sm2 121.4(3) . . ?
C36 C37 Sm2 76.2(2) . . ?
C36 C37 C38 108.4(4) . . ?
C36 C37 C42 125.9(4) . . ?
C38 C37 Sm2 74.6(2) . . ?
C38 C37 C42 125.3(5) . . ?
C42 C37 Sm2 121.1(3) . . ?
C37 C38 Sm2 74.9(2) . . ?
C37 C38 C43 124.5(5) . . ?
C39 C38 Sm2 75.7(3) . . ?
C39 C38 C37 108.0(4) . . ?
C39 C38 C43 127.4(5) . . ?
C43 C38 Sm2 118.5(3) . . ?
C35 C39 Sm2 76.0(3) . . ?
C35 C39 C44 124.4(5) . . ?
C38 C39 Sm2 74.3(2) . . ?
C38 C39 C35 108.1(4) . . ?
C38 C39 C44 127.3(5) . . ?
C44 C39 Sm2 120.9(3) . . ?
C46A C45A Sm2 74.46(15) . . ?
C46A C45A C50A 126.0 . . ?
C49A C45A Sm2 73.58(16) . . ?
C49A C45A C46A 108.0 . . ?
C49A C45A C50A 126.0 . . ?
C50A C45A Sm2 117.96(15) . . ?
C45A C46A Sm2 76.50(15) . . ?
C45A C46A C47A 108.0 . . ?
C45A C46A C51A 126.0 . . ?
C47A C46A Sm2 72.72(16) . . ?
C47A C46A C51A 126.0 . . ?
C51A C46A Sm2 116.81(15) . . ?
C46A C47A Sm2 77.76(16) . . ?
C46A C47A C48A 107.9 . . ?
C46A C47A C52A 126.0 . . ?
C48A C47A Sm2 74.49(16) . . ?
C48A C47A C52A 126.0 . . ?
C52A C47A Sm2 114.08(15) . . ?
C47A C48A Sm2 75.54(15) . . ?
C47A C48A C53A 126.0 . . ?
C49A C48A Sm2 77.37(16) . . ?
C49A C48A C47A 108.0 . . ?
C49A C48A C53A 126.0 . . ?
C53A C48A Sm2 113.51(16) . . ?
C45A C49A Sm2 77.28(16) . . ?
C45A C49A C54A 126.0 . . ?
C48A C49A Sm2 72.94(16) . . ?
C48A C49A C45A 108.0 . . ?
C48A C49A C54A 126.0 . . ?
C54A C49A Sm2 115.97(15) . . ?
C45B C46B Sm2 74.50(17) . . ?
C45B C46B C47B 108.0 . . ?
C45B C46B C51B 126.0 . . ?
C47B C46B Sm2 74.30(16) . . ?
C47B C46B C51B 126.0 . . ?
C51B C46B Sm2 117.25(16) . . ?
C46B C45B Sm2 75.54(16) . . ?
C46B C45B C49B 108.0 . . ?
C46B C45B C50B 126.1 . . ?
C49B C45B Sm2 73.84(16) . . ?
C49B C45B C50B 125.9 . . ?
C50B C45B Sm2 116.68(16) . . ?
C46B C47B Sm2 75.70(16) . . ?
C46B C47B C52B 126.0 . . ?
C48B C47B Sm2 73.88(16) . . ?
C48B C47B C46B 108.0 . . ?
C48B C47B C52B 126.0 . . ?
C52B C47B Sm2 116.42(17) . . ?
C47B C48B Sm2 75.90(16) . . ?
C47B C48B C49B 108.0 . . ?
C47B C48B C53B 126.0 . . ?
C49B C48B Sm2 74.94(17) . . ?
C49B C48B C53B 126.0 . . ?
C53B C48B Sm2 115.43(16) . . ?
C45B C49B Sm2 75.95(16) . . ?
C45B C49B C48B 108.0 . . ?
C45B C49B C54B 126.0 . . ?
C48B C49B Sm2 74.67(17) . . ?
C48B C49B C54B 126.0 . . ?
C54B C49B Sm2 115.52(16) . . ?
C56 C55A O12 107.8(9) . . ?
O12 C55B C56 105.8(10) . . ?
C55A C56 C57A 107.5(8) . . ?
C57B C56 C55B 108.6(8) . . ?
C58A C57A C56 108.1(10) . . ?
C56 C57B C58B 108.3(9) . . ?
C57A C58A O12 106.4(10) . . ?
O12 C58B C57B 108.7(10) . . ?
C63 O14 C66 109.9(10) . . ?
O14 C63 C64 111.3(8) . . ?
C63 C64 C65 100.5(7) . . ?
C66 C65 C64 101.5(8) . . ?
O14 C66 C65 112.0(9) . . ?
C59 O13 C62 110(2) . . ?
O13 C59 C60 107.7(18) . . ?
C59 C60 C61 103.9(14) . . ?
C62 C61 C60 103.6(15) . . ?
O13 C62 C61 102.4(19) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
