# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_20180420_wanggang_chonla_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1922297'
loop_
_audit_author_name
_audit_author_address
'Gang Wang'
;Lanzhou University
China
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_audit_creation_date             2018-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H77 La2 N11 O18, 4(C2 H3 N)'
_chemical_formula_sum            'C74 H89 La2 N15 O18'
_chemical_formula_weight         1754.42
_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 0.0181 0.0091 '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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.023(3)
_cell_length_b                   28.059(4)
_cell_length_c                   18.040(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.573(6)
_cell_angle_gamma                90
_cell_volume                     8012(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      66.551
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.261
_shelx_estimated_absorpt_T_min   0.179
_exptl_absorpt_coefficient_mu    8.756
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.2516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1558 before and 0.0947 after correction. The Ratio of minimum to maximum transmission is 0.3342. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80136
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.643
_diffrn_reflns_theta_max         66.643
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12071
_reflns_number_total             14152
_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_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         14152
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.046
_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)+(0.0698P)²+14.5331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1337
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C74-N15
 1 with sigma of 0.02
 C73-C74
 1.4 with sigma of 0.02
 C73-N15
 2.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N15) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(O15) \\sim Ueq,
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H59A(0.5) H59B(0.5) H59C(0.5) H59D(0.5) C60A(0.5) H60A(0.5)
 H60B(0.5) H60C(0.5) C60B(0.5) H60D(0.5) H60E(0.5) H60F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C20(H20A,H20B), C37(H37A,H37B), C39(H39A,
 H39B), C41(H41A,H41B), C59(H59A,H59B), C59(H59C,H59D), C61(H61A,H61B),
 C63(H63A,H63B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13),
 C21(H21), C25(H25), C27(H27), C30(H30), C32(H32), C33(H33), C35(H35), C42(H42),
  C46(H46), C48(H48), C49(H49), C51(H51), C56(H56), C58(H58), C64(H64)
5.c X=CH2 refined with riding coordinates:
 C22(H22A,H22B), C43(H43A,H43B), C65(H65A,H65B)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C44(H44A,H44B,H44C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C),
 C60A(H60A,H60B,H60C), C19(H19A,H19B,H19C), C60B(H60D,H60E,H60F), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
La1 La 0.65556(2) 0.60485(2) 0.56753(2) 0.03174(9) Uani 1 1 d . . . . .
La2 La 0.18583(2) 0.49328(2) 0.37706(2) 0.03403(9) Uani 1 1 d . . . . .
O1 O 0.0731(3) 0.6020(2) 0.7318(3) 0.096(2) Uani 1 1 d . . . . .
O2 O 0.0841(3) 0.5284(2) 0.6467(3) 0.0678(13) Uani 1 1 d . . . . .
H2 H 0.065650 0.529776 0.681469 0.102 Uiso 1 1 calc GR . . . .
O3 O 0.1322(2) 0.54939(14) 0.4456(2) 0.0514(9) Uani 1 1 d . . . . .
O4 O 0.1843(2) 0.40700(12) 0.3773(2) 0.0399(8) Uani 1 1 d . . . . .
O5 O 0.6538(4) 0.86106(14) 0.3452(3) 0.0737(14) Uani 1 1 d . . . . .
O6 O 0.6813(3) 0.76812(14) 0.3645(3) 0.0653(12) Uani 1 1 d . . . . .
H6 H 0.659597 0.780219 0.316082 0.098 Uiso 1 1 calc GR . . . .
O7 O 0.6429(2) 0.69331(12) 0.5407(2) 0.0411(8) Uani 1 1 d . . . . .
O8 O 0.6813(2) 0.54015(11) 0.49151(18) 0.0341(7) Uani 1 1 d . . . . .
O9 O 0.1438(2) 0.58072(14) 0.2955(3) 0.0561(10) Uani 1 1 d . . . . .
O10 O 0.29108(19) 0.55391(11) 0.41584(19) 0.0342(7) Uani 1 1 d . . . . .
O11 O 0.5127(2) 0.61799(13) 0.4493(2) 0.0445(8) Uani 1 1 d . . . . .
O12 O 0.71025(19) 0.54007(11) 0.66876(18) 0.0330(7) Uani 1 1 d . . . . .
O13 O 0.0191(3) 0.49353(19) 0.2861(2) 0.0665(13) Uani 1 1 d . . . . .
O14 O 0.0830(2) 0.47241(15) 0.2168(2) 0.0523(9) Uani 1 1 d . . . . .
O15 O -0.0523(3) 0.4702(3) 0.1562(3) 0.116(2) Uani 1 1 d . U . . .
O16 O 0.5649(3) 0.64842(14) 0.6262(3) 0.0607(11) Uani 1 1 d . . . . .
O17 O 0.6988(3) 0.65811(14) 0.7057(2) 0.0576(11) Uani 1 1 d . . . . .
O18 O 0.6087(4) 0.71072(15) 0.7049(3) 0.0784(15) Uani 1 1 d . . . . .
N1 N 0.1096(3) 0.49414(18) 0.5222(3) 0.0477(11) Uani 1 1 d . . . . .
H1 H 0.096214 0.486741 0.561696 0.057 Uiso 1 1 calc R . . . .
N2 N 0.1260(2) 0.45867(16) 0.4774(2) 0.0411(10) Uani 1 1 d . . . . .
N3 N 0.1409(4) 0.23861(19) 0.3568(5) 0.0753(18) Uani 1 1 d . . . . .
N4 N 0.6627(3) 0.68735(14) 0.4279(2) 0.0419(10) Uani 1 1 d . . . . .
H4 H 0.669210 0.701634 0.387946 0.050 Uiso 1 1 calc R . . . .
N5 N 0.6668(2) 0.63809(13) 0.4346(2) 0.0342(8) Uani 1 1 d . . . . .
N6 N 0.6841(3) 0.42162(17) 0.3033(3) 0.0542(12) Uani 1 1 d . . . . .
N7 N 0.4530(2) 0.56469(14) 0.4983(2) 0.0339(8) Uani 1 1 d . . . . .
H7 H 0.406804 0.551070 0.493335 0.041 Uiso 1 1 calc R . . . .
N8 N 0.5321(2) 0.55039(13) 0.5611(2) 0.0330(8) Uani 1 1 d . . . . .
N9 N 0.7936(3) 0.4359(2) 0.9035(3) 0.0675(16) Uani 1 1 d . . . . .
N10 N 0.0150(3) 0.4781(3) 0.2177(3) 0.0714(17) Uani 1 1 d . . . . .
N11 N 0.6229(4) 0.67220(17) 0.6793(3) 0.0532(12) Uani 1 1 d . . . . .
C1 C 0.0890(3) 0.5727(3) 0.6205(4) 0.0586(16) Uani 1 1 d . . . . .
C2 C 0.0838(4) 0.6129(4) 0.6636(4) 0.075(2) Uani 1 1 d . . . . .
C3 C 0.0907(4) 0.6574(4) 0.6379(5) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.088589 0.684013 0.669304 0.102 Uiso 1 1 calc R . . . .
C4 C 0.1008(4) 0.6652(3) 0.5668(5) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.1068(4) 0.6254(2) 0.5234(4) 0.0615(17) Uani 1 1 d . . . . .
H5 H 0.114291 0.629734 0.475181 0.074 Uiso 1 1 calc R . . . .
C6 C 0.1019(3) 0.5790(2) 0.5505(4) 0.0541(15) Uani 1 1 d . . . . .
C7 C 0.1150(3) 0.5397(2) 0.5031(3) 0.0483(13) Uani 1 1 d . . . . .
C8 C 0.1162(3) 0.4153(2) 0.4972(3) 0.0479(13) Uani 1 1 d . . . . .
H8 H 0.099850 0.411958 0.539783 0.057 Uiso 1 1 calc R . . . .
C9 C 0.1276(3) 0.3724(2) 0.4612(4) 0.0488(13) Uani 1 1 d . . . . .
C10 C 0.1067(4) 0.3289(3) 0.4869(5) 0.0644(18) Uani 1 1 d . . . . .
H10 H 0.089176 0.329889 0.528848 0.077 Uiso 1 1 calc R . . . .
C11 C 0.1108(4) 0.2853(2) 0.4539(6) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.096014 0.257199 0.473291 0.090 Uiso 1 1 calc R . . . .
C12 C 0.1366(4) 0.2818(2) 0.3916(5) 0.0616(17) Uani 1 1 d . . . . .
C13 C 0.1587(3) 0.32492(19) 0.3670(4) 0.0477(13) Uani 1 1 d . . . . .
H13 H 0.175703 0.323712 0.324698 0.057 Uiso 1 1 calc R . . . .
C14 C 0.1569(3) 0.36896(19) 0.4009(3) 0.0428(12) Uani 1 1 d . . . . .
C15 C 0.0970(5) 0.1959(3) 0.3621(7) 0.100(3) Uani 1 1 d . . . . .
H15A H 0.075116 0.177808 0.308687 0.120 Uiso 1 1 calc R . . . .
H15B H 0.048176 0.205489 0.369789 0.120 Uiso 1 1 calc R . . . .
C16 C 0.1555(5) 0.1642(3) 0.4352(7) 0.098(3) Uani 1 1 d . . . . .
H16A H 0.201503 0.152712 0.425557 0.147 Uiso 1 1 calc GR . . . .
H16B H 0.123624 0.136969 0.439347 0.147 Uiso 1 1 calc GR . . . .
H16C H 0.179086 0.182502 0.487892 0.147 Uiso 1 1 calc GR . . . .
C17 C 0.1813(5) 0.2340(3) 0.3042(5) 0.074(2) Uani 1 1 d . . . . .
H17A H 0.208019 0.202181 0.313696 0.089 Uiso 1 1 calc R . . . .
H17B H 0.226646 0.258169 0.321978 0.089 Uiso 1 1 calc R . . . .
C18 C 0.1214(6) 0.2400(3) 0.2107(6) 0.107(3) Uani 1 1 d . U . . .
H18A H 0.151841 0.234013 0.178878 0.161 Uiso 1 1 calc GR . . . .
H18B H 0.099165 0.272634 0.199808 0.161 Uiso 1 1 calc GR . . . .
H18C H 0.074613 0.217400 0.193071 0.161 Uiso 1 1 calc GR . . . .
C20 C 0.1001(5) 0.7151(3) 0.5314(7) 0.101(3) Uani 1 1 d . . . . .
H20A H 0.042229 0.721584 0.485566 0.121 Uiso 1 1 calc R . . . .
H20B H 0.112539 0.738648 0.576668 0.121 Uiso 1 1 calc R . . . .
C21 C 0.1577(8) 0.7230(4) 0.4990(10) 0.126(4) Uani 1 1 d . . . . .
H21 H 0.215689 0.717152 0.536966 0.151 Uiso 1 1 calc R . . . .
C22 C 0.1401(9) 0.7370(6) 0.4247(12) 0.167(6) Uani 1 1 d . . . . .
H22A H 0.083192 0.743335 0.384026 0.200 Uiso 1 1 calc R . . . .
H22B H 0.184017 0.740980 0.410279 0.200 Uiso 1 1 calc R . . . .
C23 C 0.6506(4) 0.79051(19) 0.4114(3) 0.0486(13) Uani 1 1 d . . . . .
C24 C 0.6370(4) 0.84029(19) 0.4041(3) 0.0505(14) Uani 1 1 d . . . . .
C25 C 0.6112(4) 0.8636(2) 0.4546(4) 0.0513(14) Uani 1 1 d . . . . .
H25 H 0.602411 0.897073 0.449544 0.062 Uiso 1 1 calc R . . . .
C26 C 0.5977(4) 0.8379(2) 0.5139(4) 0.0536(14) Uani 1 1 d . . . . .
C27 C 0.6126(3) 0.78965(18) 0.5218(3) 0.0436(12) Uani 1 1 d . . . . .
H27 H 0.605054 0.772348 0.562984 0.052 Uiso 1 1 calc R . . . .
C28 C 0.6384(3) 0.76562(18) 0.4704(3) 0.0428(12) Uani 1 1 d . . . . .
C29 C 0.6489(3) 0.71296(16) 0.4823(3) 0.0353(10) Uani 1 1 d . . . . .
C30 C 0.6727(3) 0.61689(18) 0.3736(3) 0.0399(11) Uani 1 1 d . . . . .
H30 H 0.675125 0.636895 0.332384 0.048 Uiso 1 1 calc R . . . .
C31 C 0.6759(3) 0.56673(18) 0.3619(3) 0.0387(11) Uani 1 1 d . . . . .
C32 C 0.6794(4) 0.5518(2) 0.2889(3) 0.0531(14) Uani 1 1 d . . . . .
H32 H 0.679545 0.575594 0.251583 0.064 Uiso 1 1 calc R . . . .
C33 C 0.6828(4) 0.5054(2) 0.2687(4) 0.0536(15) Uani 1 1 d . . . . .
H33 H 0.686217 0.497804 0.219173 0.064 Uiso 1 1 calc R . . . .
C34 C 0.6811(4) 0.46868(19) 0.3212(3) 0.0457(12) Uani 1 1 d . . . . .
C35 C 0.6781(3) 0.48276(17) 0.3955(3) 0.0350(10) Uani 1 1 d . . . . .
H35 H 0.675767 0.458775 0.431512 0.042 Uiso 1 1 calc R . . . .
C36 C 0.6785(3) 0.53032(17) 0.4175(3) 0.0342(10) Uani 1 1 d . . . . .
C37 C 0.6965(5) 0.4067(3) 0.2308(5) 0.0692(18) Uani 1 1 d . . . . .
H37A H 0.733774 0.430001 0.223424 0.083 Uiso 1 1 calc R . . . .
H37B H 0.724954 0.375312 0.243257 0.083 Uiso 1 1 calc R . . . .
C38 C 0.6163(5) 0.4035(3) 0.1520(5) 0.084(2) Uani 1 1 d . . . . .
H38A H 0.627433 0.394936 0.105567 0.126 Uiso 1 1 calc GR . . . .
H38B H 0.587325 0.434335 0.140031 0.126 Uiso 1 1 calc GR . . . .
H38C H 0.580577 0.379052 0.157804 0.126 Uiso 1 1 calc GR . . . .
C39 C 0.6741(4) 0.3842(2) 0.3532(4) 0.0510(13) Uani 1 1 d . . . . .
H39A H 0.709722 0.391944 0.413759 0.061 Uiso 1 1 calc R . . . .
H39B H 0.695260 0.353973 0.342074 0.061 Uiso 1 1 calc R . . . .
C40 C 0.5853(5) 0.3769(3) 0.3364(5) 0.0714(19) Uani 1 1 d . . . . .
H40A H 0.550740 0.365544 0.278431 0.107 Uiso 1 1 calc GR . . . .
H40B H 0.562363 0.407199 0.343718 0.107 Uiso 1 1 calc GR . . . .
H40C H 0.584392 0.353315 0.375972 0.107 Uiso 1 1 calc GR . . . .
C41 C 0.5669(5) 0.8646(2) 0.5676(5) 0.0680(18) Uani 1 1 d . . . . .
H41A H 0.598906 0.894821 0.586610 0.082 Uiso 1 1 calc R . . . .
H41B H 0.506775 0.872940 0.531301 0.082 Uiso 1 1 calc R . . . .
C42 C 0.5744(5) 0.8397(3) 0.6411(5) 0.075(2) Uani 1 1 d . . . . .
H42 H 0.628491 0.827419 0.679412 0.090 Uiso 1 1 calc R . . . .
C43 C 0.5127(6) 0.8325(3) 0.6600(6) 0.087(2) Uani 1 1 d . . . . .
H43A H 0.457494 0.844091 0.623634 0.104 Uiso 1 1 calc R . . . .
H43B H 0.523671 0.815647 0.709945 0.104 Uiso 1 1 calc R . . . .
C44 C 0.6423(6) 0.9118(2) 0.3356(5) 0.084(2) Uani 1 1 d . . . . .
H44A H 0.659867 0.923154 0.294993 0.126 Uiso 1 1 calc GR . . . .
H44B H 0.676720 0.927259 0.390281 0.126 Uiso 1 1 calc GR . . . .
H44C H 0.582660 0.919519 0.315102 0.126 Uiso 1 1 calc GR . . . .
C45 C 0.6862(3) 0.50950(16) 0.7099(3) 0.0333(10) Uani 1 1 d . . . . .
C46 C 0.7484(3) 0.48915(18) 0.7847(3) 0.0383(11) Uani 1 1 d . . . . .
H46 H 0.805428 0.498928 0.805590 0.046 Uiso 1 1 calc R . . . .
C47 C 0.7301(3) 0.4550(2) 0.8300(3) 0.0499(13) Uani 1 1 d . . . . .
C48 C 0.6456(3) 0.4403(2) 0.7977(3) 0.0489(13) Uani 1 1 d . . . . .
H48 H 0.631444 0.415818 0.825089 0.059 Uiso 1 1 calc R . . . .
C49 C 0.5838(3) 0.46165(19) 0.7263(3) 0.0416(11) Uani 1 1 d . . . . .
H49 H 0.526722 0.452420 0.706699 0.050 Uiso 1 1 calc R . . . .
C50 C 0.6014(3) 0.49668(16) 0.6808(3) 0.0320(10) Uani 1 1 d . . . . .
C51 C 0.5302(3) 0.51642(17) 0.6083(3) 0.0343(10) Uani 1 1 d . . . . .
H51 H 0.476450 0.503161 0.593665 0.041 Uiso 1 1 calc R . . . .
C52 C 0.4483(3) 0.59954(17) 0.4456(3) 0.0370(11) Uani 1 1 d . . . . .
C53 C 0.3632(3) 0.61506(17) 0.3828(3) 0.0357(10) Uani 1 1 d . . . . .
C54 C 0.2901(3) 0.59138(17) 0.3715(3) 0.0344(10) Uani 1 1 d . . . . .
C55 C 0.2126(3) 0.60874(19) 0.3071(4) 0.0464(13) Uani 1 1 d . . . . .
C56 C 0.2072(4) 0.6482(2) 0.2596(4) 0.0558(15) Uani 1 1 d . . . . .
H56 H 0.153508 0.658761 0.216986 0.067 Uiso 1 1 calc R . . . .
C57 C 0.2805(4) 0.6729(2) 0.2735(4) 0.0532(14) Uani 1 1 d . . . . .
C58 C 0.3573(3) 0.65606(19) 0.3342(3) 0.0448(12) Uani 1 1 d . . . . .
H58 H 0.407484 0.672173 0.343748 0.054 Uiso 1 1 calc R . . . .
C59 C 0.8779(4) 0.4576(3) 0.9448(4) 0.071(2) Uani 1 1 d . . . . .
H59A H 0.898740 0.460338 0.903165 0.085 Uiso 0.5 1 calc R . P A -1
H59B H 0.916962 0.436225 0.990554 0.085 Uiso 0.5 1 calc R . P A -1
H59C H 0.902442 0.454596 1.006793 0.085 Uiso 0.5 1 calc R . P B 1
H59D H 0.873249 0.491955 0.930753 0.085 Uiso 0.5 1 calc R . P B 1
C61 C 0.7798(5) 0.3927(3) 0.9429(5) 0.087(3) Uani 1 1 d . . . . .
H61A H 0.735198 0.372709 0.898918 0.104 Uiso 1 1 calc R . . . .
H61B H 0.832462 0.373705 0.970134 0.104 Uiso 1 1 calc R . . . .
C62 C 0.7545(6) 0.4062(4) 1.0061(5) 0.106(3) Uani 1 1 d . . . . .
H62A H 0.703852 0.426245 0.979658 0.159 Uiso 1 1 calc GR . . . .
H62B H 0.800435 0.423937 1.051807 0.159 Uiso 1 1 calc GR . . . .
H62C H 0.742222 0.377420 1.029123 0.159 Uiso 1 1 calc GR . . . .
C63 C 0.2725(4) 0.7183(3) 0.2233(5) 0.072(2) Uani 1 1 d . . . . .
H63A H 0.223198 0.715148 0.166405 0.087 Uiso 1 1 calc R . . . .
H63B H 0.261724 0.745574 0.251687 0.087 Uiso 1 1 calc R . . . .
C64 C 0.3493(5) 0.7289(3) 0.2143(5) 0.083(2) Uani 1 1 d . . . . .
H64 H 0.359481 0.707865 0.178899 0.100 Uiso 1 1 calc R . . . .
C65 C 0.4022(6) 0.7622(3) 0.2475(6) 0.095(3) Uani 1 1 d . . . . .
H65A H 0.395708 0.784496 0.283563 0.114 Uiso 1 1 calc R . . . .
H65B H 0.448525 0.764892 0.236397 0.114 Uiso 1 1 calc R . . . .
C66 C 0.0654(5) 0.6056(3) 0.2630(7) 0.113(3) Uani 1 1 d . U . . .
H66A H 0.035225 0.602968 0.201286 0.170 Uiso 1 1 calc GR . . . .
H66B H 0.076073 0.639224 0.279157 0.170 Uiso 1 1 calc GR . . . .
H66C H 0.030960 0.591582 0.286092 0.170 Uiso 1 1 calc GR . . . .
C60A C 0.9384(10) 0.4327(6) 0.9156(10) 0.085(5) Uani 0.5 1 d . . P C 1
H60A H 0.943575 0.398746 0.930000 0.128 Uiso 0.5 1 calc GR . P C 1
H60B H 0.994328 0.447650 0.944198 0.128 Uiso 0.5 1 calc GR . P C 1
H60C H 0.914809 0.436246 0.854363 0.128 Uiso 0.5 1 calc GR . P C 1
C19 C 0.0702(6) 0.6410(4) 0.7824(5) 0.107(3) Uani 1 1 d . U . . .
H19A H 0.018074 0.659291 0.749972 0.160 Uiso 1 1 calc GR . . . .
H19B H 0.119081 0.661853 0.798022 0.160 Uiso 1 1 calc GR . . . .
H19C H 0.071297 0.628464 0.833626 0.160 Uiso 1 1 calc GR . . . .
C60B C 0.8804(11) 0.5094(6) 0.9839(9) 0.088(5) Uani 0.5 1 d . . P C -1
H60D H 0.828652 0.526854 0.946696 0.132 Uiso 0.5 1 calc GR . P C -1
H60E H 0.929552 0.527085 0.989218 0.132 Uiso 0.5 1 calc GR . P C -1
H60F H 0.884333 0.505885 1.039778 0.132 Uiso 0.5 1 calc GR . P C -1
N12 N 0.1238(7) 0.3898(4) 0.6963(7) 0.130(3) Uani 1 1 d . . . . .
C67 C 0.1814(6) 0.4479(4) 0.8235(6) 0.113(3) Uani 1 1 d . . . . .
H67A H 0.241166 0.441093 0.861678 0.169 Uiso 1 1 calc GR . . . .
H67B H 0.149036 0.444054 0.853912 0.169 Uiso 1 1 calc GR . . . .
H67C H 0.175593 0.480724 0.802777 0.169 Uiso 1 1 calc GR . . . .
C68 C 0.1497(6) 0.4152(4) 0.7526(7) 0.096(3) Uani 1 1 d . . . . .
N13 N 0.6213(6) 0.5148(3) 1.0356(5) 0.104(2) Uani 1 1 d . . . . .
C69 C 0.5247(6) 0.4766(4) 0.8917(6) 0.100(3) Uani 1 1 d . . . . .
H69A H 0.520120 0.498100 0.846891 0.150 Uiso 1 1 calc GR . . . .
H69B H 0.468594 0.471537 0.886448 0.150 Uiso 1 1 calc GR . . . .
H69C H 0.547968 0.445943 0.886493 0.150 Uiso 1 1 calc GR . . . .
C70 C 0.5792(6) 0.4971(3) 0.9720(5) 0.076(2) Uani 1 1 d . . . . .
N14 N 0.3339(8) 0.7975(4) 0.4222(8) 0.152(4) Uani 1 1 d . . . . .
C71 C 0.4207(6) 0.7270(3) 0.5114(6) 0.104(3) Uani 1 1 d . . . . .
H71A H 0.466113 0.720293 0.497706 0.156 Uiso 1 1 calc GR . . . .
H71B H 0.384569 0.698860 0.499236 0.156 Uiso 1 1 calc GR . . . .
H71C H 0.445203 0.735078 0.571406 0.156 Uiso 1 1 calc GR . . . .
C72 C 0.3712(7) 0.7664(4) 0.4614(7) 0.099(3) Uani 1 1 d . . . . .
N15 N 0.9932(10) 0.6627(6) 0.9868(11) 0.225(7) Uani 1 1 d D U . . .
C73 C 0.8734(8) 0.6247(4) 0.8658(7) 0.130(4) Uani 1 1 d D U . . .
H73A H 0.887140 0.607602 0.826520 0.196 Uiso 1 1 calc GR . . . .
H73B H 0.830110 0.648741 0.834929 0.196 Uiso 1 1 calc GR . . . .
H73C H 0.852145 0.602042 0.892575 0.196 Uiso 1 1 calc GR . . . .
C74 C 0.9461(10) 0.6469(5) 0.9278(10) 0.142(5) Uani 1 1 d D U . . .


_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
La1 La2 3.7441(5) 3_666 ?
La1 O4 2.586(3) 3_666 ?
La1 O7 2.518(3) . ?
La1 O8 2.449(3) . ?
La1 O11 2.462(3) . ?
La1 O12 2.427(3) . ?
La1 O16 2.634(4) . ?
La1 O17 2.683(4) . ?
La1 N5 2.670(4) . ?
La1 N8 2.656(4) . ?
La1 N11 3.019(5) . ?
La2 O3 2.467(4) . ?
La2 O4 2.421(3) . ?
La2 O8 2.609(3) 3_666 ?
La2 O9 2.773(4) . ?
La2 O10 2.390(3) . ?
La2 O12 2.559(3) 3_666 ?
La2 O13 2.647(4) . ?
La2 O14 2.648(4) . ?
La2 N2 2.692(4) . ?
O1 C2 1.367(10) . ?
O1 C19 1.442(9) . ?
O2 C1 1.349(9) . ?
O3 C7 1.246(7) . ?
O4 C14 1.328(6) . ?
O5 C24 1.367(7) . ?
O5 C44 1.436(8) . ?
O6 C23 1.365(7) . ?
O7 C29 1.239(6) . ?
O8 C36 1.341(6) . ?
O9 C55 1.396(7) . ?
O9 C66 1.427(8) . ?
O10 C54 1.316(6) . ?
O11 C52 1.244(6) . ?
O12 C45 1.335(6) . ?
O13 N10 1.275(7) . ?
O14 N10 1.244(6) . ?
O15 N10 1.210(7) . ?
O16 N11 1.223(7) . ?
O17 N11 1.276(7) . ?
O18 N11 1.249(6) . ?
N1 N2 1.400(6) . ?
N1 C7 1.340(8) . ?
N2 C8 1.303(7) . ?
N3 C12 1.384(9) . ?
N3 C15 1.464(9) . ?
N3 C17 1.452(10) . ?
N4 N5 1.386(6) . ?
N4 C29 1.333(6) . ?
N5 C30 1.298(6) . ?
N6 C34 1.367(7) . ?
N6 C37 1.489(9) . ?
N6 C39 1.449(8) . ?
N7 N8 1.390(5) . ?
N7 C52 1.338(6) . ?
N8 C51 1.289(6) . ?
N9 C47 1.381(7) . ?
N9 C59 1.467(9) . ?
N9 C61 1.487(9) . ?
C1 C2 1.398(10) . ?
C1 C6 1.401(9) . ?
C2 C3 1.357(12) . ?
C3 C4 1.396(12) . ?
C4 C5 1.397(9) . ?
C4 C20 1.536(12) . ?
C5 C6 1.408(10) . ?
C6 C7 1.482(8) . ?
C8 C9 1.429(9) . ?
C9 C10 1.419(8) . ?
C9 C14 1.423(8) . ?
C10 C11 1.379(11) . ?
C11 C12 1.410(11) . ?
C12 C13 1.410(8) . ?
C13 C14 1.385(8) . ?
C15 C16 1.521(12) . ?
C17 C18 1.515(11) . ?
C20 C21 1.431(16) . ?
C21 C22 1.284(18) . ?
C23 C24 1.413(8) . ?
C23 C28 1.375(7) . ?
C24 C25 1.372(8) . ?
C25 C26 1.402(8) . ?
C26 C27 1.375(8) . ?
C26 C41 1.523(8) . ?
C27 C28 1.395(7) . ?
C28 C29 1.492(7) . ?
C30 C31 1.429(7) . ?
C31 C32 1.413(7) . ?
C31 C36 1.416(7) . ?
C32 C33 1.359(8) . ?
C33 C34 1.411(8) . ?
C34 C35 1.422(7) . ?
C35 C36 1.391(7) . ?
C37 C38 1.467(10) . ?
C39 C40 1.495(9) . ?
C41 C42 1.448(10) . ?
C42 C43 1.325(11) . ?
C45 C46 1.400(7) . ?
C45 C50 1.404(7) . ?
C46 C47 1.396(7) . ?
C47 C48 1.407(8) . ?
C48 C49 1.373(7) . ?
C49 C50 1.411(7) . ?
C50 C51 1.434(6) . ?
C52 C53 1.470(7) . ?
C53 C54 1.402(7) . ?
C53 C58 1.419(7) . ?
C54 C55 1.409(7) . ?
C55 C56 1.375(8) . ?
C56 C57 1.405(8) . ?
C57 C58 1.375(7) . ?
C57 C63 1.529(8) . ?
C59 C60A 1.583(18) . ?
C59 C60B 1.608(19) . ?
C61 C62 1.465(12) . ?
C63 C64 1.499(11) . ?
C64 C65 1.261(11) . ?
N12 C68 1.142(13) . ?
C67 C68 1.452(15) . ?
N13 C70 1.142(11) . ?
C69 C70 1.428(12) . ?
N14 C72 1.121(13) . ?
C71 C72 1.435(13) . ?
N15 C74 1.089(13) . ?
C73 C74 1.398(13) . ?

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
O4 La1 La2 39.95(8) 3_666 3_666 ?
O4 La1 O16 134.26(13) 3_666 . ?
O4 La1 O17 86.54(13) 3_666 . ?
O4 La1 N5 80.80(11) 3_666 . ?
O4 La1 N8 134.49(11) 3_666 . ?
O4 La1 N11 111.22(14) 3_666 . ?
O7 La1 La2 139.78(8) . 3_666 ?
O7 La1 O4 100.51(11) . 3_666 ?
O7 La1 O16 66.62(12) . . ?
O7 La1 O17 65.72(11) . . ?
O7 La1 N5 61.45(11) . . ?
O7 La1 N8 124.17(12) . . ?
O7 La1 N11 58.85(12) . . ?
O8 La1 La2 43.92(7) . 3_666 ?
O8 La1 O4 69.19(11) . 3_666 ?
O8 La1 O7 130.32(10) . . ?
O8 La1 O11 91.46(12) . . ?
O8 La1 O16 152.72(12) . . ?
O8 La1 O17 152.21(12) . . ?
O8 La1 N5 68.89(11) . . ?
O8 La1 N8 85.89(11) . . ?
O8 La1 N11 170.84(11) . . ?
O11 La1 La2 133.63(9) . 3_666 ?
O11 La1 O4 149.89(11) . 3_666 ?
O11 La1 O7 74.03(12) . . ?
O11 La1 O16 71.70(14) . . ?
O11 La1 O17 116.11(14) . . ?
O11 La1 N5 70.53(12) . . ?
O11 La1 N8 62.69(11) . . ?
O11 La1 N11 91.58(14) . . ?
O12 La1 La2 42.68(7) . 3_666 ?
O12 La1 O4 68.73(10) . 3_666 ?
O12 La1 O7 148.18(11) . . ?
O12 La1 O8 75.45(10) . . ?
O12 La1 O11 130.11(11) . . ?
O12 La1 O16 98.74(12) . . ?
O12 La1 O17 83.40(11) . . ?
O12 La1 N5 139.43(11) . . ?
O12 La1 N8 68.41(11) . . ?
O12 La1 N11 96.03(12) . . ?
O16 La1 La2 140.81(10) . 3_666 ?
O16 La1 O17 47.79(14) . . ?
O16 La1 N5 121.81(13) . . ?
O16 La1 N8 67.45(12) . . ?
O16 La1 N11 23.76(14) . . ?
O17 La1 La2 108.44(10) . 3_666 ?
O17 La1 N11 24.99(14) . . ?
N5 La1 La2 96.91(8) . 3_666 ?
N5 La1 O17 121.82(12) . . ?
N5 La1 N11 120.26(12) . . ?
N8 La1 La2 96.05(8) . 3_666 ?
N8 La1 O17 103.03(13) . . ?
N8 La1 N5 125.73(11) . . ?
N8 La1 N11 87.83(13) . . ?
N11 La1 La2 130.53(10) . 3_666 ?
O3 La2 La1 140.16(9) . 3_666 ?
O3 La2 O8 100.59(12) . 3_666 ?
O3 La2 O9 68.16(13) . . ?
O3 La2 O12 156.67(12) . 3_666 ?
O3 La2 O13 73.02(14) . . ?
O3 La2 O14 116.78(13) . . ?
O3 La2 N2 60.94(14) . . ?
O4 La2 La1 43.30(8) . 3_666 ?
O4 La2 O3 129.02(13) . . ?
O4 La2 O8 69.21(10) . 3_666 ?
O4 La2 O9 152.27(12) . . ?
O4 La2 O12 69.26(11) . 3_666 ?
O4 La2 O13 89.60(14) . . ?
O4 La2 O14 77.19(12) . . ?
O4 La2 N2 68.24(13) . . ?
O8 La2 La1 40.63(7) 3_666 3_666 ?
O8 La2 O9 134.36(11) 3_666 . ?
O8 La2 O13 147.25(12) 3_666 . ?
O8 La2 O14 140.51(11) 3_666 . ?
O8 La2 N2 75.40(11) 3_666 . ?
O9 La2 La1 140.54(9) . 3_666 ?
O10 La2 La1 92.73(8) . 3_666 ?
O10 La2 O3 81.12(12) . . ?
O10 La2 O4 136.01(11) . . ?
O10 La2 O8 74.62(10) . 3_666 ?
O10 La2 O9 60.18(10) . . ?
O10 La2 O12 75.75(11) . 3_666 ?
O10 La2 O13 133.34(14) . . ?
O10 La2 O14 121.34(12) . . ?
O10 La2 N2 125.23(12) . . ?
O12 La2 La1 40.00(7) 3_666 3_666 ?
O12 La2 O8 70.51(10) 3_666 3_666 ?
O12 La2 O9 102.04(11) 3_666 . ?
O12 La2 O13 126.15(11) 3_666 . ?
O12 La2 O14 78.74(11) 3_666 . ?
O12 La2 N2 132.49(12) 3_666 . ?
O13 La2 La1 131.51(11) . 3_666 ?
O13 La2 O9 74.21(13) . . ?
O13 La2 O14 47.87(12) . . ?
O13 La2 N2 73.57(13) . . ?
O14 La2 La1 100.10(9) . 3_666 ?
O14 La2 O9 75.26(13) . . ?
O14 La2 N2 110.98(12) . . ?
N2 La2 La1 93.16(9) . 3_666 ?
N2 La2 O9 125.47(13) . . ?
C2 O1 C19 117.7(8) . . ?
C7 O3 La2 126.2(4) . . ?
La2 O4 La1 96.75(11) . 3_666 ?
C14 O4 La1 106.9(3) . 3_666 ?
C14 O4 La2 144.2(3) . . ?
C24 O5 C44 116.3(5) . . ?
C29 O7 La1 124.4(3) . . ?
La1 O8 La2 95.45(10) . 3_666 ?
C36 O8 La1 141.6(3) . . ?
C36 O8 La2 114.3(3) . 3_666 ?
C55 O9 La2 114.9(3) . . ?
C55 O9 C66 114.8(5) . . ?
C66 O9 La2 128.0(4) . . ?
C54 O10 La2 127.8(3) . . ?
C52 O11 La1 123.1(3) . . ?
La1 O12 La2 97.32(10) . 3_666 ?
C45 O12 La1 141.0(3) . . ?
C45 O12 La2 115.3(3) . 3_666 ?
N10 O13 La2 97.0(3) . . ?
N10 O14 La2 97.9(3) . . ?
N11 O16 La1 96.1(3) . . ?
N11 O17 La1 92.4(3) . . ?
C7 N1 N2 118.0(4) . . ?
N1 N2 La2 113.2(3) . . ?
C8 N2 La2 132.2(4) . . ?
C8 N2 N1 114.3(4) . . ?
C12 N3 C15 122.5(7) . . ?
C12 N3 C17 121.9(6) . . ?
C17 N3 C15 115.2(7) . . ?
C29 N4 N5 119.6(4) . . ?
N4 N5 La1 113.7(3) . . ?
C30 N5 La1 132.3(3) . . ?
C30 N5 N4 114.0(4) . . ?
C34 N6 C37 121.3(5) . . ?
C34 N6 C39 121.4(5) . . ?
C39 N6 C37 117.3(5) . . ?
C52 N7 N8 118.8(4) . . ?
N7 N8 La1 112.4(3) . . ?
C51 N8 La1 133.0(3) . . ?
C51 N8 N7 114.3(4) . . ?
C47 N9 C59 120.6(5) . . ?
C47 N9 C61 121.7(5) . . ?
C59 N9 C61 117.7(5) . . ?
O14 N10 O13 117.0(4) . . ?
O15 N10 O13 121.3(6) . . ?
O15 N10 O14 121.7(6) . . ?
O16 N11 La1 60.2(3) . . ?
O16 N11 O17 119.0(5) . . ?
O16 N11 O18 120.8(6) . . ?
O17 N11 La1 62.6(3) . . ?
O18 N11 La1 158.2(4) . . ?
O18 N11 O17 120.1(6) . . ?
O2 C1 C2 121.1(7) . . ?
O2 C1 C6 119.9(6) . . ?
C2 C1 C6 118.9(8) . . ?
O1 C2 C1 113.3(9) . . ?
C3 C2 O1 126.0(7) . . ?
C3 C2 C1 120.7(8) . . ?
C2 C3 C4 122.2(7) . . ?
C3 C4 C5 117.9(8) . . ?
C3 C4 C20 123.2(7) . . ?
C5 C4 C20 118.8(8) . . ?
C4 C5 C6 120.7(7) . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 C7 124.6(6) . . ?
C5 C6 C7 115.8(6) . . ?
O3 C7 N1 120.0(5) . . ?
O3 C7 C6 119.3(6) . . ?
N1 C7 C6 120.7(5) . . ?
N2 C8 C9 126.4(5) . . ?
C10 C9 C8 117.3(6) . . ?
C10 C9 C14 116.4(6) . . ?
C14 C9 C8 126.3(5) . . ?
C11 C10 C9 123.1(7) . . ?
C10 C11 C12 120.7(6) . . ?
N3 C12 C11 122.2(6) . . ?
N3 C12 C13 121.6(7) . . ?
C11 C12 C13 116.2(6) . . ?
C14 C13 C12 123.9(6) . . ?
O4 C14 C9 121.4(5) . . ?
O4 C14 C13 119.1(5) . . ?
C13 C14 C9 119.6(5) . . ?
N3 C15 C16 111.3(7) . . ?
N3 C17 C18 113.9(7) . . ?
C21 C20 C4 116.6(8) . . ?
C22 C21 C20 127.5(13) . . ?
O6 C23 C24 120.0(5) . . ?
O6 C23 C28 120.5(5) . . ?
C28 C23 C24 119.3(5) . . ?
O5 C24 C23 113.6(5) . . ?
O5 C24 C25 125.8(5) . . ?
C25 C24 C23 120.5(5) . . ?
C24 C25 C26 120.0(5) . . ?
C25 C26 C41 118.8(5) . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 C41 122.0(5) . . ?
C26 C27 C28 121.2(5) . . ?
C23 C28 C27 119.8(5) . . ?
C23 C28 C29 124.0(5) . . ?
C27 C28 C29 116.2(4) . . ?
O7 C29 N4 120.6(4) . . ?
O7 C29 C28 120.5(4) . . ?
N4 C29 C28 118.9(4) . . ?
N5 C30 C31 127.0(4) . . ?
C32 C31 C30 117.0(4) . . ?
C32 C31 C36 116.4(5) . . ?
C36 C31 C30 126.6(4) . . ?
C33 C32 C31 124.2(5) . . ?
C32 C33 C34 120.1(5) . . ?
N6 C34 C33 122.1(5) . . ?
N6 C34 C35 121.0(5) . . ?
C33 C34 C35 116.9(5) . . ?
C36 C35 C34 122.5(5) . . ?
O8 C36 C31 122.0(4) . . ?
O8 C36 C35 118.3(4) . . ?
C35 C36 C31 119.8(4) . . ?
C38 C37 N6 112.1(7) . . ?
N6 C39 C40 114.3(5) . . ?
C42 C41 C26 116.3(6) . . ?
C43 C42 C41 126.0(9) . . ?
O12 C45 C46 118.4(4) . . ?
O12 C45 C50 122.8(4) . . ?
C46 C45 C50 118.9(4) . . ?
C47 C46 C45 122.6(5) . . ?
N9 C47 C46 120.6(5) . . ?
N9 C47 C48 121.3(5) . . ?
C46 C47 C48 118.1(4) . . ?
C49 C48 C47 119.4(5) . . ?
C48 C49 C50 122.8(5) . . ?
C45 C50 C49 117.9(4) . . ?
C45 C50 C51 125.5(4) . . ?
C49 C50 C51 116.6(4) . . ?
N8 C51 C50 126.4(4) . . ?
O11 C52 N7 121.8(4) . . ?
O11 C52 C53 121.3(4) . . ?
N7 C52 C53 116.9(4) . . ?
C54 C53 C52 122.2(4) . . ?
C54 C53 C58 120.4(4) . . ?
C58 C53 C52 117.3(4) . . ?
O10 C54 C53 123.5(4) . . ?
O10 C54 C55 119.8(4) . . ?
C53 C54 C55 116.7(4) . . ?
O9 C55 C54 112.8(4) . . ?
C56 C55 O9 124.5(5) . . ?
C56 C55 C54 122.6(5) . . ?
C55 C56 C57 120.4(5) . . ?
C56 C57 C63 119.5(5) . . ?
C58 C57 C56 118.4(5) . . ?
C58 C57 C63 122.1(5) . . ?
C57 C58 C53 121.4(5) . . ?
N9 C59 C60A 111.0(8) . . ?
N9 C59 C60B 113.7(9) . . ?
C60A C59 C60B 131.9(11) . . ?
C62 C61 N9 110.3(8) . . ?
C64 C63 C57 113.6(5) . . ?
C65 C64 C63 128.5(10) . . ?
N12 C68 C67 179.1(15) . . ?
N13 C70 C69 177.9(10) . . ?
N14 C72 C71 178.6(13) . . ?
N15 C74 C73 163(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Efflorescent,Heat-sensitive
####################################################################### 
# 
# 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_ndno3
_database_code_depnum_ccdc_archive 'CCDC 1922298'
loop_
_audit_author_name
_audit_author_address
'Gang Wang'
;Lanzhou University
China
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_audit_creation_date             2018-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H77 N11 Nd2 O18, 3(C2 H3 N)'
_chemical_formula_sum            'C72 H86 N14 Nd2 O18'
_chemical_formula_weight         1724.02
_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'
Nd Nd -0.1943 3.0179 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7253(15)
_cell_length_b                   27.7358(15)
_cell_length_c                   17.9572(17)
_cell_angle_alpha                90
_cell_angle_beta                 117.705(11)
_cell_angle_gamma                90
_cell_volume                     7816.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7555
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.9460
_cell_measurement_theta_min      2.5430
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.1221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  81.00   1.00   20.00    --   11.74  57.00  90.00   69
  2  ω    -21.00  86.00   1.00   20.00    --   11.74  77.00-180.00  107
  3  ω    -20.00   5.00   1.00   20.00    --   11.74 -99.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202460000
_diffrn_orient_matrix_UB_12      -0.0005538000
_diffrn_orient_matrix_UB_13      -0.0446031000
_diffrn_orient_matrix_UB_21      0.0396335000
_diffrn_orient_matrix_UB_22      0.0048086000
_diffrn_orient_matrix_UB_23      0.0007181000
_diffrn_orient_matrix_UB_31      0.0080279000
_diffrn_orient_matrix_UB_32      -0.0251089000
_diffrn_orient_matrix_UB_33      0.0011197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10961
_reflns_number_total             15343
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.278
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         15343
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.072
_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)+(0.0442P)²+7.0873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1475
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C61B) \\sim Ueq, Uanis(C62B) \\sim Ueq, Uanis(C62A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38B) \\sim Ueq,
Uanis(C37B) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C43B) \\sim Ueq, Uanis(C42B) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C38A(0.5) H38A(0.5) H38B(0.5) H38C(0.5) H41C(0.5) H41D(0.5)
 H41A(0.5) H41B(0.5) C37A(0.5) H37A(0.5) H37B(0.5) C61B(0.5) H61A(0.5)
 H61B(0.5) C42A(0.5) H42A(0.5) C43A(0.5) H43A(0.5) H43B(0.5) C62B(0.5)
 H62A(0.5) H62B(0.5) H62C(0.5) C62A(0.5) H62D(0.5) H62E(0.5) H62F(0.5)
 C61A(0.5) H61C(0.5) H61D(0.5) C38B(0.5) H38D(0.5) H38E(0.5) H38F(0.5)
 C37B(0.5) H37C(0.5) H37D(0.5) C42B(0.5) H42B(0.5) C43B(0.5) H43C(0.5) H43D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C41(H41C,H41D), C41(H41A,H41B), C39(H39A,H39B), C37A(H37A,
 H37B), C17(H17A,H17B), C15(H15A,H15B), C59(H59A,H59B), C63(H63A,H63B),
 C61B(H61A,H61B), C61A(H61C,H61D), C37B(H37C,H37D)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C5(H5), C30(H30), C8(H8), C27(H27), C35(H35), C11(H11),
 C10(H10), C3(H3), C33(H33), C25(H25), C21(H21), C32(H32), C46(H46), N7(H7),
 C51(H51), C13(H13), C48(H48), C58(H58), C49(H49), C56(H56), C64(H64),
 C42A(H42A), C42B(H42B)
4.c X=CH2 refined with riding coordinates:
 C65(H65A,H65B), C43A(H43A,H43B), C22(H22A,H22B), C43B(H43C,H43D)
4.d Idealised Me refined as rotating group:
 C38A(H38A,H38B,H38C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C60(H60A,H60B,
 H60C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C70(H70A,H70B,H70C), C62B(H62A,H62B,H62C), C19(H19A,H19B,H19C),
 C62A(H62D,H62E,H62F), C38B(H38D,H38E,H38F), C72(H72A,H72B,H72C)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Nd1 Nd 0.34736(2) 0.89477(2) 0.43109(2) 0.01685(11) Uani 1 1 d . . . . .
Nd2 Nd 0.18696(2) 0.98952(2) 0.37345(2) 0.01796(11) Uani 1 1 d . . . . .
O4 O 0.1885(3) 0.90441(16) 0.3745(3) 0.0207(10) Uani 1 1 d . . . . .
O7 O 0.3546(3) 0.80622(16) 0.4483(3) 0.0232(11) Uani 1 1 d . . . . .
O8 O 0.3166(2) 0.95943(15) 0.5034(3) 0.0177(10) Uani 1 1 d . . . . .
N1 N 0.1103(3) 0.9925(2) 0.5167(3) 0.0248(13) Uani 1 1 d . . . . .
H1 H 0.097150 0.985789 0.556002 0.030 Uiso 1 1 calc R . . . .
O3 O 0.1324(3) 1.04695(17) 0.4369(3) 0.0273(11) Uani 1 1 d . . . . .
O2 O 0.0863(3) 1.02997(18) 0.6430(3) 0.0297(12) Uani 1 1 d . . . . .
H2 H 0.063596 1.032248 0.673578 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.3499(4) 0.7854(3) 0.5071(4) 0.0254(16) Uani 1 1 d . . . . .
N4 N 0.3351(3) 0.8103(2) 0.5625(3) 0.0244(13) Uani 1 1 d . . . . .
H4 H 0.328738 0.795540 0.601274 0.029 Uiso 1 1 calc R . . . .
O1 O 0.0810(3) 1.1076(2) 0.7267(3) 0.0416(14) Uani 1 1 d . . . . .
N2 N 0.1273(3) 0.9561(2) 0.4733(3) 0.0217(13) Uani 1 1 d . . . . .
N5 N 0.3300(3) 0.8601(2) 0.5571(3) 0.0228(13) Uani 1 1 d . . . . .
C38A C 0.2916(11) 1.0929(7) 0.8117(12) 0.053(5) Uani 0.5 1 d . U P A 2
H38A H 0.251549 1.068400 0.778945 0.080 Uiso 0.5 1 calc GR . P A 2
H38B H 0.265604 1.124023 0.794864 0.080 Uiso 0.5 1 calc GR . P A 2
H38C H 0.308377 1.087868 0.870222 0.080 Uiso 0.5 1 calc GR . P A 2
C9 C 0.1259(4) 0.8686(2) 0.4558(4) 0.0224(16) Uani 1 1 d . . . . .
C36 C 0.3220(4) 0.9685(2) 0.5792(4) 0.0184(15) Uani 1 1 d . . . . .
O6 O 0.3206(4) 0.7280(2) 0.6274(3) 0.0501(16) Uani 1 1 d . . . . .
H6 H 0.345124 0.717310 0.675425 0.075 Uiso 1 1 calc GR . . . .
C2 C 0.0893(4) 1.1170(3) 0.6562(5) 0.0310(18) Uani 1 1 d . . . . .
C28 C 0.3608(4) 0.7326(2) 0.5175(4) 0.0240(16) Uani 1 1 d . . . . .
C5 C 0.1073(4) 1.1250(3) 0.5123(4) 0.0262(16) Uani 1 1 d . . . . .
H5 H 0.113701 1.127673 0.463924 0.031 Uiso 1 1 calc R . . . .
C30 C 0.3271(4) 0.8812(3) 0.6204(4) 0.0235(16) Uani 1 1 d . . . . .
H30 H 0.325933 0.860950 0.661167 0.028 Uiso 1 1 calc R . . . .
N3 N 0.1373(4) 0.7342(2) 0.3487(4) 0.0336(15) Uani 1 1 d . . . . .
C8 C 0.1151(4) 0.9133(3) 0.4918(4) 0.0262(17) Uani 1 1 d . . . . .
H8 H 0.097374 0.910420 0.532819 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1027(4) 1.0790(3) 0.5424(4) 0.0244(16) Uani 1 1 d . . . . .
C27 C 0.3892(4) 0.7087(3) 0.4670(4) 0.0271(17) Uani 1 1 d . . . . .
H27 H 0.397083 0.726271 0.427101 0.033 Uiso 1 1 calc R . . . .
C12 C 0.1338(4) 0.7780(3) 0.3843(5) 0.0311(18) Uani 1 1 d . . . . .
C35 C 0.3214(4) 1.0166(2) 0.6029(4) 0.0206(15) Uani 1 1 d . . . . .
H35 H 0.318586 1.040894 0.566096 0.025 Uiso 1 1 calc R . . . .
C7 C 0.1151(4) 1.0384(2) 0.4954(4) 0.0219(16) Uani 1 1 d . . . . .
O5 O 0.3567(4) 0.6348(2) 0.6485(4) 0.0586(18) Uani 1 1 d . . . . .
N6 N 0.3248(5) 1.0766(2) 0.7017(4) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.1066(4) 0.7810(3) 0.4462(5) 0.0335(19) Uani 1 1 d . . . . .
H11 H 0.091060 0.753124 0.464379 0.040 Uiso 1 1 calc R . . . .
C14 C 0.1569(4) 0.8659(2) 0.3960(4) 0.0211(15) Uani 1 1 d . . . . .
C4 C 0.1026(4) 1.1665(3) 0.5529(5) 0.0325(18) Uani 1 1 d . . . . .
C24 C 0.3701(5) 0.6563(3) 0.5880(5) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.1027(4) 0.8248(3) 0.4801(5) 0.0330(19) Uani 1 1 d . . . . .
H10 H 0.083984 0.825620 0.520630 0.040 Uiso 1 1 calc R . . . .
C1 C 0.0921(4) 1.0749(3) 0.6137(4) 0.0260(17) Uani 1 1 d . . . . .
C20 C 0.1037(5) 1.2164(3) 0.5178(5) 0.042(2) Uani 1 1 d . . . . .
H20A H 0.047487 1.223144 0.472129 0.050 Uiso 1 1 calc R . . . .
H20B H 0.115403 1.240098 0.561490 0.050 Uiso 1 1 calc R . . . .
C23 C 0.3519(5) 0.7064(3) 0.5793(5) 0.0350(19) Uani 1 1 d . . . . .
C3 C 0.0964(4) 1.1614(3) 0.6271(5) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.097017 1.188784 0.657334 0.043 Uiso 1 1 calc R . . . .
C26 C 0.4062(5) 0.6595(3) 0.4742(5) 0.0348(19) Uani 1 1 d . . . . .
C31 C 0.3257(4) 0.9314(2) 0.6349(4) 0.0214(15) Uani 1 1 d . . . . .
C41 C 0.4382(6) 0.6339(3) 0.4197(5) 0.051(2) Uani 1 1 d . . . . .
H41C H 0.497763 0.625891 0.454154 0.061 Uiso 0.5 1 calc R . P B 3
H41D H 0.407042 0.603925 0.399821 0.061 Uiso 0.5 1 calc R . P B 3
H41A H 0.392328 0.613712 0.380254 0.061 Uiso 0.5 1 calc R . P C -3
H41B H 0.448969 0.658239 0.387001 0.061 Uiso 0.5 1 calc R . P C -3
C33 C 0.3290(6) 0.9914(3) 0.7335(5) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.331732 0.998282 0.785381 0.055 Uiso 1 1 calc R . . . .
C39 C 0.3240(4) 1.1161(3) 0.6489(5) 0.0314(18) Uani 1 1 d . . . . .
H39A H 0.302579 1.144761 0.663761 0.038 Uiso 1 1 calc R . . . .
H39B H 0.285402 1.108429 0.590712 0.038 Uiso 1 1 calc R . . . .
C40 C 0.4111(5) 1.1267(3) 0.6572(6) 0.049(2) Uani 1 1 d . . . . .
H40A H 0.406652 1.151857 0.618634 0.073 Uiso 1 1 calc GR . . . .
H40B H 0.433594 1.098155 0.644669 0.073 Uiso 1 1 calc GR . . . .
H40C H 0.448432 1.136919 0.713674 0.073 Uiso 1 1 calc GR . . . .
C44 C 0.3742(7) 0.5839(3) 0.6608(6) 0.066(3) Uani 1 1 d . . . . .
H44A H 0.338873 0.566983 0.609548 0.098 Uiso 1 1 calc GR . . . .
H44B H 0.362475 0.572477 0.704782 0.098 Uiso 1 1 calc GR . . . .
H44C H 0.433089 0.578189 0.676072 0.098 Uiso 1 1 calc GR . . . .
C34 C 0.3248(5) 1.0294(3) 0.6798(5) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.3971(5) 0.6336(3) 0.5377(5) 0.0351(19) Uani 1 1 d . . . . .
H25 H 0.409641 0.600890 0.544994 0.042 Uiso 1 1 calc R . . . .
C21 C 0.1661(6) 1.2224(3) 0.4866(7) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.223233 1.219810 0.526056 0.069 Uiso 1 1 calc R . . . .
C32 C 0.3291(5) 0.9445(3) 0.7105(5) 0.039(2) Uani 1 1 d . . . . .
H32 H 0.331621 0.920303 0.747468 0.047 Uiso 1 1 calc R . . . .
C37A C 0.3659(12) 1.0902(7) 0.7982(12) 0.044(4) Uani 0.5 1 d . U P A 2
H37A H 0.405276 1.065585 0.833075 0.053 Uiso 0.5 1 calc R . P A 2
H37B H 0.395266 1.120967 0.809291 0.053 Uiso 0.5 1 calc R . P A 2
O12 O 0.2918(3) 0.95813(15) 0.3318(3) 0.0192(10) Uani 1 1 d . . . . .
O17 O 0.0216(3) 0.98550(19) 0.2886(3) 0.0332(12) Uani 1 1 d . . . . .
O14 O 0.3030(3) 0.84547(18) 0.2899(3) 0.0348(13) Uani 1 1 d . . . . .
O16 O 0.0877(3) 0.96726(18) 0.2168(3) 0.0280(12) Uani 1 1 d . . . . .
O13 O 0.4380(3) 0.85278(18) 0.3729(4) 0.0388(13) Uani 1 1 d . . . . .
O15 O 0.3921(4) 0.79212(19) 0.2869(4) 0.0503(16) Uani 1 1 d . . . . .
O18 O -0.0500(3) 0.9593(2) 0.1598(3) 0.0464(16) Uani 1 1 d . . . . .
N10 N 0.3781(4) 0.8307(2) 0.3162(4) 0.0334(15) Uani 1 1 d . . . . .
N11 N 0.0185(4) 0.9699(2) 0.2195(4) 0.0293(15) Uani 1 1 d . . . . .
C45 C 0.3177(4) 0.9875(2) 0.2880(4) 0.0180(14) Uani 1 1 d . . . . .
C46 C 0.2562(4) 1.0045(2) 0.2105(4) 0.0196(15) Uani 1 1 d . . . . .
H46 H 0.199978 0.994588 0.190790 0.024 Uiso 1 1 calc R . . . .
C50 C 0.4034(4) 1.0004(2) 0.3174(4) 0.0185(15) Uani 1 1 d . . . . .
O10 O 0.7117(3) 0.94923(15) 0.5919(2) 0.0179(10) Uani 1 1 d . . . . .
O11 O 0.4861(3) 0.87946(17) 0.5490(3) 0.0259(11) Uani 1 1 d . . . . .
O9 O 0.8576(3) 0.92695(17) 0.7185(3) 0.0254(11) Uani 1 1 d . . . . .
N7 N 0.5496(3) 0.93614(18) 0.5066(3) 0.0167(12) Uani 1 1 d . . . . .
H7 H 0.595138 0.950982 0.513858 0.020 Uiso 1 1 calc R . . . .
N8 N 0.4702(3) 0.94907(19) 0.4413(3) 0.0163(12) Uani 1 1 d . . . . .
C51 C 0.4740(4) 0.9822(2) 0.3924(4) 0.0207(15) Uani 1 1 d . . . . .
H51 H 0.527197 0.995561 0.407133 0.025 Uiso 1 1 calc R . . . .
C13 C 0.1581(4) 0.8212(3) 0.3610(4) 0.0280(17) Uani 1 1 d . . . . .
H13 H 0.175986 0.820022 0.319818 0.034 Uiso 1 1 calc R . . . .
C54 C 0.7115(4) 0.9114(2) 0.6371(4) 0.0185(15) Uani 1 1 d . . . . .
C55 C 0.7893(4) 0.8969(2) 0.7062(4) 0.0232(16) Uani 1 1 d . . . . .
N9 N 0.2146(4) 1.0520(3) 0.0845(4) 0.0423(19) Uani 1 1 d . . . . .
C17 C 0.1784(5) 0.7301(3) 0.2956(5) 0.0363(19) Uani 1 1 d . . . . .
H17A H 0.205424 0.698728 0.304644 0.044 Uiso 1 1 calc R . . . .
H17B H 0.222714 0.754344 0.312494 0.044 Uiso 1 1 calc R . . . .
C48 C 0.3624(4) 1.0500(3) 0.1927(4) 0.0301(18) Uani 1 1 d . . . . .
H48 H 0.377941 1.071022 0.161848 0.036 Uiso 1 1 calc R . . . .
C58 C 0.6439(4) 0.8457(3) 0.6736(4) 0.0315(18) Uani 1 1 d . . . . .
H58 H 0.594669 0.828889 0.663679 0.038 Uiso 1 1 calc R . . . .
C52 C 0.5532(4) 0.8999(2) 0.5580(4) 0.0208(15) Uani 1 1 d . . . . .
C53 C 0.6386(4) 0.8863(2) 0.6239(4) 0.0202(15) Uani 1 1 d . . . . .
C49 C 0.4226(4) 1.0327(2) 0.2678(4) 0.0245(16) Uani 1 1 d . . . . .
H49 H 0.478812 1.042549 0.287301 0.029 Uiso 1 1 calc R . . . .
C15 C 0.0963(5) 0.6902(3) 0.3590(6) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.073994 0.671566 0.307469 0.053 Uiso 1 1 calc R . . . .
H15B H 0.048667 0.699345 0.368590 0.053 Uiso 1 1 calc R . . . .
C56 C 0.7950(4) 0.8579(3) 0.7545(5) 0.0335(19) Uani 1 1 d . . . . .
H56 H 0.847160 0.849120 0.798937 0.040 Uiso 1 1 calc R . . . .
C47 C 0.2762(4) 1.0360(3) 0.1613(4) 0.0274(17) Uani 1 1 d . . . . .
C59 C 0.1280(4) 1.0339(3) 0.0495(5) 0.035(2) Uani 1 1 d . . . . .
H59A H 0.090463 1.055507 0.005153 0.042 Uiso 1 1 calc R . . . .
H59B H 0.110176 1.033890 0.093006 0.042 Uiso 1 1 calc R . . . .
C57 C 0.7215(5) 0.8308(3) 0.7368(5) 0.038(2) Uani 1 1 d . . . . .
C60 C 0.1188(5) 0.9828(3) 0.0135(5) 0.054(3) Uani 1 1 d . . . . .
H60A H 0.131081 0.983197 -0.033242 0.081 Uiso 1 1 calc GR . . . .
H60B H 0.061656 0.971539 -0.004968 0.081 Uiso 1 1 calc GR . . . .
H60C H 0.158045 0.961593 0.056286 0.081 Uiso 1 1 calc GR . . . .
C18 C 0.1178(6) 0.7361(3) 0.2023(5) 0.061(3) Uani 1 1 d . . . . .
H18A H 0.148314 0.730887 0.170644 0.092 Uiso 1 1 calc GR . . . .
H18B H 0.094581 0.768087 0.191974 0.092 Uiso 1 1 calc GR . . . .
H18C H 0.072430 0.713023 0.185440 0.092 Uiso 1 1 calc GR . . . .
C16 C 0.1570(5) 0.6591(3) 0.4314(6) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.207691 0.653379 0.426055 0.077 Uiso 1 1 calc GR . . . .
H16B H 0.130131 0.628880 0.430402 0.077 Uiso 1 1 calc GR . . . .
H16C H 0.171688 0.675286 0.483604 0.077 Uiso 1 1 calc GR . . . .
C66 C 0.9398(4) 0.9080(3) 0.7686(6) 0.051(3) Uani 1 1 d . . . . .
H66A H 0.981513 0.928897 0.765644 0.076 Uiso 1 1 calc GR . . . .
H66B H 0.943816 0.876554 0.748408 0.076 Uiso 1 1 calc GR . . . .
H66C H 0.950059 0.905670 0.825901 0.076 Uiso 1 1 calc GR . . . .
C67 C 0.1471(7) 0.9216(4) 0.7466(8) 0.068(3) Uani 1 1 d . . . . .
C69 C 0.0463(8) 0.8529(4) 0.0511(8) 0.062(3) Uani 1 1 d . . . . .
N14 N 0.1160(8) 0.8954(4) 0.6898(8) 0.111(4) Uani 1 1 d . . . . .
C63 C 0.7268(6) 0.7842(3) 0.7855(6) 0.058(3) Uani 1 1 d . U . . .
H63A H 0.739638 0.757716 0.758084 0.070 Uiso 1 1 calc R . . . .
H63B H 0.774016 0.787219 0.841722 0.070 Uiso 1 1 calc R . . . .
C68 C 0.1820(7) 0.9550(4) 0.8174(7) 0.073(3) Uani 1 1 d . . . . .
H68A H 0.186248 0.986557 0.797734 0.110 Uiso 1 1 calc GR . . . .
H68B H 0.237559 0.944235 0.857854 0.110 Uiso 1 1 calc GR . . . .
H68C H 0.145182 0.956146 0.843131 0.110 Uiso 1 1 calc GR . . . .
C70 C 0.1181(8) 0.8666(4) 0.1308(6) 0.081(4) Uani 1 1 d . . . . .
H70A H 0.131255 0.900030 0.128928 0.121 Uiso 1 1 calc GR . . . .
H70B H 0.166716 0.847281 0.140399 0.121 Uiso 1 1 calc GR . . . .
H70C H 0.103722 0.861561 0.175555 0.121 Uiso 1 1 calc GR . . . .
C61B C 0.2359(10) 1.0758(6) 0.0237(11) 0.029(4) Uani 0.5 1 d . U P D -1
H61A H 0.196085 1.066212 -0.033142 0.035 Uiso 0.5 1 calc R . P D -1
H61B H 0.292939 1.066973 0.034257 0.035 Uiso 0.5 1 calc R . P D -1
C65 C 0.5985(7) 0.7368(4) 0.7524(7) 0.090(4) Uani 1 1 d . U . . .
H65A H 0.608102 0.717197 0.715692 0.108 Uiso 1 1 calc R . . . .
H65B H 0.551243 0.731549 0.760916 0.108 Uiso 1 1 calc R . . . .
C64 C 0.6521(7) 0.7722(4) 0.7926(7) 0.080(3) Uani 1 1 d . U . . .
H64 H 0.639987 0.790919 0.828752 0.096 Uiso 1 1 calc R . . . .
C42A C 0.4298(8) 0.6616(5) 0.3473(8) 0.021(3) Uani 0.5 1 d . U P E 3
H42A H 0.377573 0.675919 0.312560 0.025 Uiso 0.5 1 calc R . P E 3
C43A C 0.4930(10) 0.6673(5) 0.3290(10) 0.037(4) Uani 0.5 1 d . U P E 3
H43A H 0.545740 0.653308 0.362935 0.044 Uiso 0.5 1 calc R . P E 3
H43B H 0.485061 0.685265 0.282191 0.044 Uiso 0.5 1 calc R . P E 3
C62B C 0.2302(12) 1.1312(7) 0.0349(13) 0.060(5) Uani 0.5 1 d . U P D -1
H62A H 0.248306 1.148116 -0.000704 0.091 Uiso 0.5 1 calc GR . P D -1
H62B H 0.266456 1.139854 0.092519 0.091 Uiso 0.5 1 calc GR . P D -1
H62C H 0.172451 1.139872 0.019846 0.091 Uiso 0.5 1 calc GR . P D -1
C22 C 0.1499(7) 1.2309(4) 0.4096(8) 0.081(3) Uani 1 1 d . . . . .
H22A H 0.093759 1.233789 0.367762 0.097 Uiso 1 1 calc R . . . .
H22B H 0.194355 1.234135 0.396106 0.097 Uiso 1 1 calc R . . . .
C19 C 0.0801(5) 1.1482(3) 0.7755(5) 0.051(2) Uani 1 1 d . U . . .
H19A H 0.032587 1.168531 0.741806 0.077 Uiso 1 1 calc GR . . . .
H19B H 0.132122 1.166033 0.793810 0.077 Uiso 1 1 calc GR . . . .
H19C H 0.075063 1.137116 0.823661 0.077 Uiso 1 1 calc GR . . . .
N13 N -0.0080(6) 0.8423(4) -0.0122(6) 0.081(3) Uani 1 1 d . . . . .
C62A C 0.2574(14) 1.0794(9) -0.0143(15) 0.085(7) Uani 0.5 1 d . U P D 1
H62D H 0.213975 1.058980 -0.054924 0.128 Uiso 0.5 1 calc GR . P D 1
H62E H 0.308799 1.061152 0.015850 0.128 Uiso 0.5 1 calc GR . P D 1
H62F H 0.267967 1.105836 -0.042699 0.128 Uiso 0.5 1 calc GR . P D 1
C61A C 0.2291(14) 1.0979(9) 0.0443(14) 0.059(6) Uani 0.5 1 d . U P D 1
H61C H 0.176718 1.116172 0.015167 0.070 Uiso 0.5 1 calc R . P D 1
H61D H 0.272245 1.118274 0.086518 0.070 Uiso 0.5 1 calc R . P D 1
C38B C 0.3929(9) 1.0897(6) 0.8524(10) 0.035(4) Uani 0.5 1 d . U P A -2
H38D H 0.424624 1.061523 0.852986 0.052 Uiso 0.5 1 calc GR . P A -2
H38E H 0.382284 1.089090 0.900183 0.052 Uiso 0.5 1 calc GR . P A -2
H38F H 0.425168 1.118034 0.854915 0.052 Uiso 0.5 1 calc GR . P A -2
C37B C 0.3065(9) 1.0905(5) 0.7700(8) 0.020(3) Uani 0.5 1 d . U P A -2
H37C H 0.266666 1.068040 0.774136 0.024 Uiso 0.5 1 calc R . P A -2
H37D H 0.281747 1.122541 0.760193 0.024 Uiso 0.5 1 calc R . P A -2
C72 C 0.5787(6) 0.7731(3) 0.4943(6) 0.062(3) Uani 1 1 d . . . . .
H72A H 0.550106 0.764441 0.435877 0.093 Uiso 1 1 calc GR . . . .
H72B H 0.619537 0.798003 0.503128 0.093 Uiso 1 1 calc GR . . . .
H72C H 0.537682 0.784512 0.511060 0.093 Uiso 1 1 calc GR . . . .
C71 C 0.6222(6) 0.7310(4) 0.5443(8) 0.074(3) Uani 1 1 d . . . . .
N12 N 0.6570(7) 0.6987(4) 0.5833(9) 0.137(5) Uani 1 1 d . . . . .
C42B C 0.5151(15) 0.6037(9) 0.4611(15) 0.088(7) Uani 0.5 1 d . U P E -3
H42B H 0.563756 0.619584 0.499939 0.105 Uiso 0.5 1 calc R . P E -3
C43B C 0.5259(19) 0.5536(11) 0.4504(18) 0.124(10) Uani 0.5 1 d . U P E -3
H43C H 0.480013 0.535390 0.412558 0.149 Uiso 0.5 1 calc R . P E -3
H43D H 0.578923 0.539180 0.481198 0.149 Uiso 0.5 1 calc R . P E -3


_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
Nd1 Nd2 3.6504(5) . ?
Nd1 O4 2.524(4) . ?
Nd1 O7 2.471(4) . ?
Nd1 O8 2.420(4) . ?
Nd1 N5 2.606(6) . ?
Nd1 O12 2.367(4) . ?
Nd1 O14 2.658(5) . ?
Nd1 O13 2.567(5) . ?
Nd1 N10 2.960(6) . ?
Nd1 O11 2.423(4) . ?
Nd1 N8 2.583(5) . ?
Nd2 O4 2.361(4) . ?
Nd2 O8 2.537(4) . ?
Nd2 O3 2.408(5) . ?
Nd2 N2 2.638(5) . ?
Nd2 O12 2.462(4) . ?
Nd2 O17 2.602(5) . ?
Nd2 O16 2.605(5) . ?
Nd2 O10 2.337(4) 3_676 ?
Nd2 O9 2.740(4) 3_676 ?
O4 C14 1.343(8) . ?
O7 C29 1.241(8) . ?
O8 C36 1.343(7) . ?
N1 N2 1.391(8) . ?
N1 C7 1.345(9) . ?
O3 C7 1.246(8) . ?
O2 C1 1.376(8) . ?
C29 N4 1.333(9) . ?
C29 C28 1.478(9) . ?
N4 N5 1.384(7) . ?
O1 C2 1.366(9) . ?
O1 C19 1.431(9) . ?
N2 C8 1.278(9) . ?
N5 C30 1.300(8) . ?
C38A C37A 1.45(2) . ?
C38A C38B 1.60(2) . ?
C38A C37B 0.904(19) . ?
C9 C8 1.450(10) . ?
C9 C14 1.417(9) . ?
C9 C10 1.417(9) . ?
C36 C35 1.400(9) . ?
C36 C31 1.415(9) . ?
O6 C23 1.363(9) . ?
C2 C1 1.406(10) . ?
C2 C3 1.368(11) . ?
C28 C27 1.391(10) . ?
C28 C23 1.397(10) . ?
C5 C6 1.402(10) . ?
C5 C4 1.387(10) . ?
C30 C31 1.420(9) . ?
N3 C12 1.387(9) . ?
N3 C17 1.447(9) . ?
N3 C15 1.476(9) . ?
C6 C7 1.483(9) . ?
C6 C1 1.382(9) . ?
C27 C26 1.390(10) . ?
C12 C11 1.404(10) . ?
C12 C13 1.403(10) . ?
C35 C34 1.399(10) . ?
O5 C24 1.356(9) . ?
O5 C44 1.441(10) . ?
N6 C39 1.445(10) . ?
N6 C34 1.365(10) . ?
N6 C37A 1.582(19) . ?
N6 C37B 1.459(15) . ?
C11 C10 1.373(10) . ?
C14 C13 1.395(10) . ?
C4 C20 1.526(11) . ?
C4 C3 1.393(10) . ?
C24 C23 1.416(10) . ?
C24 C25 1.356(11) . ?
C20 C21 1.462(12) . ?
C26 C41 1.515(11) . ?
C26 C25 1.420(10) . ?
C31 C32 1.380(9) . ?
C41 C42A 1.458(15) . ?
C41 C42B 1.47(2) . ?
C33 C34 1.409(10) . ?
C33 C32 1.364(10) . ?
C39 C40 1.509(10) . ?
C21 C22 1.298(13) . ?
C37A C38B 0.863(19) . ?
C37A C37B 0.932(19) . ?
O12 C45 1.353(7) . ?
O17 N11 1.291(7) . ?
O14 N10 1.257(7) . ?
O16 N11 1.251(7) . ?
O13 N10 1.239(8) . ?
O15 N10 1.267(8) . ?
O18 N11 1.224(7) . ?
C45 C46 1.391(9) . ?
C45 C50 1.403(9) . ?
C46 C47 1.401(9) . ?
C50 C51 1.437(9) . ?
C50 C49 1.413(9) . ?
O10 C54 1.328(7) . ?
O11 C52 1.258(7) . ?
O9 C55 1.400(8) . ?
O9 C66 1.410(8) . ?
N7 N8 1.397(7) . ?
N7 C52 1.345(8) . ?
N8 C51 1.295(8) . ?
C54 C55 1.418(9) . ?
C54 C53 1.387(9) . ?
C55 C56 1.362(9) . ?
N9 C47 1.376(8) . ?
N9 C59 1.450(8) . ?
N9 C61B 1.467(17) . ?
N9 C61A 1.54(2) . ?
C17 C18 1.522(11) . ?
C48 C49 1.360(9) . ?
C48 C47 1.415(9) . ?
C58 C53 1.413(9) . ?
C58 C57 1.378(9) . ?
C52 C53 1.472(9) . ?
C15 C16 1.514(11) . ?
C56 C57 1.405(10) . ?
C59 C60 1.536(12) . ?
C57 C63 1.538(11) . ?
C67 N14 1.159(14) . ?
C67 C68 1.458(15) . ?
C69 C70 1.455(15) . ?
C69 N13 1.135(12) . ?
C63 C64 1.428(13) . ?
C61B C62B 1.56(3) . ?
C61B C62A 0.93(2) . ?
C61B C61A 0.75(2) . ?
C65 C64 1.322(14) . ?
C42A C43A 1.316(19) . ?
C62B C62A 1.86(3) . ?
C62B C61A 0.94(3) . ?
C62A C61A 1.45(3) . ?
C38B C37B 1.559(19) . ?
C72 C71 1.455(14) . ?
C71 N12 1.129(13) . ?
C42B C43B 1.43(3) . ?

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
O4 Nd1 Nd2 39.96(10) . . ?
O4 Nd1 N5 80.11(15) . . ?
O4 Nd1 O14 83.72(15) . . ?
O4 Nd1 O13 132.55(16) . . ?
O4 Nd1 N10 108.39(17) . . ?
O4 Nd1 N8 135.45(15) . . ?
O7 Nd1 Nd2 137.67(10) . . ?
O7 Nd1 O4 97.99(14) . . ?
O7 Nd1 N5 62.93(16) . . ?
O7 Nd1 O14 65.35(14) . . ?
O7 Nd1 O13 66.05(15) . . ?
O7 Nd1 N10 58.30(16) . . ?
O7 Nd1 N8 125.28(15) . . ?
O8 Nd1 Nd2 43.82(9) . . ?
O8 Nd1 O4 69.50(14) . . ?
O8 Nd1 O7 132.92(14) . . ?
O8 Nd1 N5 70.16(16) . . ?
O8 Nd1 O14 148.48(15) . . ?
O8 Nd1 O13 153.41(15) . . ?
O8 Nd1 N10 168.35(15) . . ?
O8 Nd1 O11 92.95(15) . . ?
O8 Nd1 N8 85.56(15) . . ?
N5 Nd1 Nd2 96.94(12) . . ?
N5 Nd1 O14 122.45(16) . . ?
N5 Nd1 N10 121.22(17) . . ?
O12 Nd1 Nd2 41.88(10) . . ?
O12 Nd1 O4 67.83(14) . . ?
O12 Nd1 O7 144.22(14) . . ?
O12 Nd1 O8 74.64(14) . . ?
O12 Nd1 N5 138.78(16) . . ?
O12 Nd1 O14 80.13(15) . . ?
O12 Nd1 O13 98.63(16) . . ?
O12 Nd1 N10 93.89(16) . . ?
O12 Nd1 O11 133.31(14) . . ?
O12 Nd1 N8 70.27(15) . . ?
O14 Nd1 Nd2 104.70(11) . . ?
O14 Nd1 N10 25.12(15) . . ?
O13 Nd1 Nd2 139.77(12) . . ?
O13 Nd1 N5 122.37(17) . . ?
O13 Nd1 O14 48.84(16) . . ?
O13 Nd1 N10 24.61(16) . . ?
O13 Nd1 N8 68.10(16) . . ?
N10 Nd1 Nd2 127.31(13) . . ?
O11 Nd1 Nd2 135.59(11) . . ?
O11 Nd1 O4 149.25(15) . . ?
O11 Nd1 O7 75.17(15) . . ?
O11 Nd1 N5 70.02(15) . . ?
O11 Nd1 O14 118.27(16) . . ?
O11 Nd1 O13 72.74(17) . . ?
O11 Nd1 N10 93.62(18) . . ?
O11 Nd1 N8 63.91(15) . . ?
N8 Nd1 Nd2 96.90(11) . . ?
N8 Nd1 N5 126.13(16) . . ?
N8 Nd1 O14 103.52(16) . . ?
N8 Nd1 N10 88.71(17) . . ?
O4 Nd2 Nd1 43.37(10) . . ?
O4 Nd2 O8 70.20(14) . . ?
O4 Nd2 O3 131.56(15) . . ?
O4 Nd2 N2 69.49(16) . . ?
O4 Nd2 O12 68.98(14) . . ?
O4 Nd2 O17 88.15(15) . . ?
O4 Nd2 O16 76.79(15) . . ?
O4 Nd2 O9 148.17(14) . 3_676 ?
O8 Nd2 Nd1 41.35(10) . . ?
O8 Nd2 N2 74.75(15) . . ?
O8 Nd2 O17 144.72(14) . . ?
O8 Nd2 O16 141.57(14) . . ?
O8 Nd2 O9 135.78(13) . 3_676 ?
O3 Nd2 Nd1 140.68(11) . . ?
O3 Nd2 O8 100.02(14) . . ?
O3 Nd2 N2 62.26(16) . . ?
O3 Nd2 O12 154.65(15) . . ?
O3 Nd2 O17 73.40(16) . . ?
O3 Nd2 O16 116.70(15) . . ?
O3 Nd2 O9 70.06(15) . 3_676 ?
N2 Nd2 Nd1 93.42(12) . . ?
N2 Nd2 O9 127.79(15) . 3_676 ?
O12 Nd2 Nd1 39.93(10) . . ?
O12 Nd2 O8 70.98(13) . . ?
O12 Nd2 N2 132.83(15) . . ?
O12 Nd2 O17 127.65(14) . . ?
O12 Nd2 O16 79.32(14) . . ?
O12 Nd2 O9 99.38(14) . 3_676 ?
O17 Nd2 Nd1 130.68(12) . . ?
O17 Nd2 N2 71.61(15) . . ?
O17 Nd2 O16 49.18(14) . . ?
O17 Nd2 O9 75.68(14) . 3_676 ?
O16 Nd2 Nd1 100.46(11) . . ?
O16 Nd2 N2 111.57(15) . . ?
O16 Nd2 O9 71.87(14) . 3_676 ?
O10 Nd2 Nd1 92.67(10) 3_676 . ?
O10 Nd2 O4 136.04(14) 3_676 . ?
O10 Nd2 O8 74.86(14) 3_676 . ?
O10 Nd2 O3 79.73(15) 3_676 . ?
O10 Nd2 N2 125.20(15) 3_676 . ?
O10 Nd2 O12 75.06(14) 3_676 . ?
O10 Nd2 O17 134.78(16) 3_676 . ?
O10 Nd2 O16 120.62(14) 3_676 . ?
O10 Nd2 O9 61.08(13) 3_676 3_676 ?
O9 Nd2 Nd1 138.42(9) 3_676 . ?
Nd2 O4 Nd1 96.66(14) . . ?
C14 O4 Nd1 109.7(4) . . ?
C14 O4 Nd2 142.4(4) . . ?
C29 O7 Nd1 123.3(4) . . ?
Nd1 O8 Nd2 94.82(14) . . ?
C36 O8 Nd1 139.0(4) . . ?
C36 O8 Nd2 118.5(4) . . ?
C7 N1 N2 118.0(6) . . ?
C7 O3 Nd2 125.7(4) . . ?
O7 C29 N4 120.5(6) . . ?
O7 C29 C28 120.8(6) . . ?
N4 C29 C28 118.7(6) . . ?
C29 N4 N5 119.7(5) . . ?
C2 O1 C19 117.1(7) . . ?
N1 N2 Nd2 112.7(4) . . ?
C8 N2 Nd2 132.2(5) . . ?
C8 N2 N1 115.0(6) . . ?
N4 N5 Nd1 113.4(4) . . ?
C30 N5 Nd1 131.4(5) . . ?
C30 N5 N4 114.6(5) . . ?
C37A C38A C38B 32.5(8) . . ?
C37B C38A C37A 38.7(13) . . ?
C37B C38A C38B 71.1(15) . . ?
C14 C9 C8 124.1(6) . . ?
C14 C9 C10 117.3(6) . . ?
C10 C9 C8 118.6(7) . . ?
O8 C36 C35 118.7(6) . . ?
O8 C36 C31 122.6(6) . . ?
C35 C36 C31 118.7(6) . . ?
O1 C2 C1 113.0(7) . . ?
O1 C2 C3 126.4(7) . . ?
C3 C2 C1 120.5(7) . . ?
C27 C28 C29 117.1(6) . . ?
C27 C28 C23 118.6(7) . . ?
C23 C28 C29 124.0(7) . . ?
C4 C5 C6 121.6(7) . . ?
N5 C30 C31 127.8(6) . . ?
C12 N3 C17 121.1(6) . . ?
C12 N3 C15 122.3(7) . . ?
C17 N3 C15 116.4(6) . . ?
N2 C8 C9 127.2(7) . . ?
C5 C6 C7 114.8(6) . . ?
C1 C6 C5 119.3(7) . . ?
C1 C6 C7 125.8(7) . . ?
C26 C27 C28 122.4(7) . . ?
N3 C12 C11 121.5(7) . . ?
N3 C12 C13 121.6(7) . . ?
C13 C12 C11 116.8(7) . . ?
C34 C35 C36 122.7(6) . . ?
N1 C7 C6 120.8(6) . . ?
O3 C7 N1 119.5(6) . . ?
O3 C7 C6 119.7(6) . . ?
C24 O5 C44 116.6(7) . . ?
C39 N6 C37A 113.3(9) . . ?
C39 N6 C37B 114.4(8) . . ?
C34 N6 C39 122.6(7) . . ?
C34 N6 C37A 118.9(9) . . ?
C34 N6 C37B 121.7(8) . . ?
C37B N6 C37A 35.4(7) . . ?
C10 C11 C12 120.7(7) . . ?
O4 C14 C9 122.4(6) . . ?
O4 C14 C13 118.8(6) . . ?
C13 C14 C9 118.8(6) . . ?
C5 C4 C20 121.3(7) . . ?
C5 C4 C3 118.0(7) . . ?
C3 C4 C20 120.6(7) . . ?
O5 C24 C23 113.8(7) . . ?
C25 C24 O5 125.2(7) . . ?
C25 C24 C23 121.0(7) . . ?
C11 C10 C9 122.7(7) . . ?
O2 C1 C2 121.1(7) . . ?
O2 C1 C6 119.6(6) . . ?
C6 C1 C2 119.2(7) . . ?
C21 C20 C4 114.8(7) . . ?
O6 C23 C28 120.3(7) . . ?
O6 C23 C24 120.1(7) . . ?
C28 C23 C24 119.5(7) . . ?
C2 C3 C4 121.2(7) . . ?
C27 C26 C41 122.0(7) . . ?
C27 C26 C25 118.0(7) . . ?
C25 C26 C41 120.0(7) . . ?
C36 C31 C30 125.7(6) . . ?
C32 C31 C36 118.2(6) . . ?
C32 C31 C30 116.2(6) . . ?
C42A C41 C26 114.5(8) . . ?
C42A C41 C42B 115.9(13) . . ?
C42B C41 C26 118.5(12) . . ?
C32 C33 C34 120.9(7) . . ?
N6 C39 C40 112.7(7) . . ?
C35 C34 C33 116.6(7) . . ?
N6 C34 C35 121.6(7) . . ?
N6 C34 C33 121.8(7) . . ?
C24 C25 C26 120.5(7) . . ?
C22 C21 C20 126.6(10) . . ?
C33 C32 C31 122.8(7) . . ?
C38A C37A N6 101.8(15) . . ?
C38B C37A C38A 83.3(19) . . ?
C38B C37A N6 164(2) . . ?
C38B C37A C37B 121(3) . . ?
C37B C37A C38A 37.3(13) . . ?
C37B C37A N6 65.1(15) . . ?
Nd1 O12 Nd2 98.19(15) . . ?
C45 O12 Nd1 138.6(4) . . ?
C45 O12 Nd2 118.2(4) . . ?
N11 O17 Nd2 96.3(4) . . ?
N10 O14 Nd1 91.0(4) . . ?
N11 O16 Nd2 97.3(4) . . ?
N10 O13 Nd1 95.7(4) . . ?
O14 N10 Nd1 63.9(3) . . ?
O14 N10 O15 119.9(7) . . ?
O13 N10 Nd1 59.7(4) . . ?
O13 N10 O14 120.1(6) . . ?
O13 N10 O15 120.0(7) . . ?
O15 N10 Nd1 158.7(5) . . ?
O16 N11 O17 116.9(5) . . ?
O18 N11 O17 120.2(6) . . ?
O18 N11 O16 122.9(6) . . ?
O12 C45 C46 117.8(6) . . ?
O12 C45 C50 122.3(6) . . ?
C46 C45 C50 119.9(6) . . ?
C45 C46 C47 122.1(6) . . ?
C45 C50 C51 125.6(6) . . ?
C45 C50 C49 117.4(6) . . ?
C49 C50 C51 116.9(6) . . ?
C54 O10 Nd2 129.2(4) . 3_676 ?
C52 O11 Nd1 123.2(4) . . ?
C55 O9 Nd2 114.9(3) . 3_676 ?
C55 O9 C66 116.1(5) . . ?
C66 O9 Nd2 128.5(4) . 3_676 ?
C52 N7 N8 118.4(5) . . ?
N7 N8 Nd1 113.4(4) . . ?
C51 N8 Nd1 132.3(4) . . ?
C51 N8 N7 113.8(5) . . ?
N8 C51 C50 126.0(6) . . ?
C14 C13 C12 123.6(7) . . ?
O10 C54 C55 118.7(6) . . ?
O10 C54 C53 124.0(6) . . ?
C53 C54 C55 117.2(6) . . ?
O9 C55 C54 112.8(6) . . ?
C56 C55 O9 124.8(6) . . ?
C56 C55 C54 122.4(6) . . ?
C47 N9 C59 120.6(6) . . ?
C47 N9 C61B 122.2(8) . . ?
C47 N9 C61A 120.6(10) . . ?
C59 N9 C61B 114.8(8) . . ?
C59 N9 C61A 117.1(9) . . ?
C61B N9 C61A 28.9(9) . . ?
N3 C17 C18 113.8(7) . . ?
C49 C48 C47 120.2(6) . . ?
C57 C58 C53 120.4(7) . . ?
O11 C52 N7 120.5(6) . . ?
O11 C52 C53 123.0(6) . . ?
N7 C52 C53 116.5(6) . . ?
C54 C53 C58 120.6(6) . . ?
C54 C53 C52 122.4(6) . . ?
C58 C53 C52 117.0(6) . . ?
C48 C49 C50 122.7(6) . . ?
N3 C15 C16 112.6(6) . . ?
C55 C56 C57 119.6(6) . . ?
C46 C47 C48 117.6(6) . . ?
N9 C47 C46 121.2(6) . . ?
N9 C47 C48 121.2(6) . . ?
N9 C59 C60 112.6(7) . . ?
C58 C57 C56 119.5(7) . . ?
C58 C57 C63 119.5(7) . . ?
C56 C57 C63 121.0(6) . . ?
N14 C67 C68 177.2(13) . . ?
N13 C69 C70 177.7(13) . . ?
C64 C63 C57 115.7(8) . . ?
N9 C61B C62B 107.1(15) . . ?
C62A C61B N9 158(3) . . ?
C62A C61B C62B 94(2) . . ?
C61A C61B N9 81(3) . . ?
C61A C61B C62B 26(2) . . ?
C61A C61B C62A 119(3) . . ?
C65 C64 C63 125.8(13) . . ?
C43A C42A C41 122.7(13) . . ?
C61B C62B C62A 29.8(9) . . ?
C61A C62B C61B 20.5(18) . . ?
C61A C62B C62A 50.2(19) . . ?
C61B C62A C62B 56.6(18) . . ?
C61B C62A C61A 26.9(16) . . ?
C61A C62A C62B 29.9(11) . . ?
C61B C61A N9 70(2) . . ?
C61B C61A C62B 133(4) . . ?
C61B C61A C62A 34(2) . . ?
C62B C61A N9 156(3) . . ?
C62B C61A C62A 100(2) . . ?
C62A C61A N9 104(2) . . ?
C37A C38B C38A 64.2(17) . . ?
C37A C38B C37B 31.0(15) . . ?
C37B C38B C38A 33.3(8) . . ?
C38A C37B N6 168(2) . . ?
C38A C37B C37A 104(2) . . ?
C38A C37B C38B 75.6(16) . . ?
N6 C37B C38B 106.9(12) . . ?
C37A C37B N6 79.5(16) . . ?
C37A C37B C38B 28.5(13) . . ?
N12 C71 C72 179.0(12) . . ?
C43B C42B C41 130(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.096
_oxdiff_exptl_absorpt_empirical_full_min 0.915
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Efflorescent
####################################################################### 
# 
# 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_p21ccc
_database_code_depnum_ccdc_archive 'CCDC 1922299'
loop_
_audit_author_name
_audit_author_address
'Gang Wang'
;Lanzhou University
China
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_audit_creation_date             2018-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H77 N11 O18 Sm2, 4(C2 H3 N)'
_chemical_formula_sum            'C74 H89 N15 O18 Sm2'
_chemical_formula_weight         1777.30
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8528(8)
_cell_length_b                   27.9296(11)
_cell_length_c                   17.8740(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.089(2)
_cell_angle_gamma                90
_cell_volume                     7862.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.359
_cell_measurement_theta_min      2.394
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0879 before and 0.0682 after correction. The Ratio of minimum to maximum transmission is 0.9014. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            94748
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11273
_reflns_number_total             15426
_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_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.561
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         15426
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.069
_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)+(0.0549P)²+17.9858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C37B-N6
 1.45 with sigma of 0.02
 N6-C37B
 1.45 with sigma of 0.02
 C61B-N9
 1.45 with sigma of 0.02
 N9-C61B
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C62A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C37B) \\sim Ueq,
Uanis(C61B) \\sim Ueq, Uanis(C62B) \\sim Ueq, Uanis(N14) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C61A(0.5) H61A(0.5) H61B(0.5) C37A(0.5) H37A(0.5) H37B(0.5)
 C38A(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C62A(0.5) H62A(0.5) H62B(0.5)
 H62C(0.5) C61B(0.5) H61C(0.5) H61D(0.5) C62B(0.5) H62D(0.5) H62E(0.5)
 H62F(0.5) C38B(0.5) H38D(0.5) H38E(0.5) H38F(0.5) C37B(0.5) H37C(0.5) H37D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C61A(H61A,H61B), C59(H59A,H59B), C37A(H37A,H37B), C15(H15A,
 H15B), C39(H39A,H39B), C20(H20A,H20B), C63(H63A,H63B), C41(H41A,H41B),
 C61B(H61C,H61D), C37B(H37C,H37D)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), N1(H1), C51(H51), C32(H32), N4(H4), N7(H7), C35(H35), C8(H8),
 C27(H27), C58(H58), C5(H5), C46(H46), C33(H33), C30(H30), C3(H3), C49(H49),
 C10(H10), C25(H25), C11(H11), C56(H56), C48(H48), C42(H42), C64(H64), C21(H21)
5.c X=CH2 refined with riding coordinates:
 C65(H65A,H65B), C43(H43A,H43B), C22(H22A,H22B)
5.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C16(H16A,H16B,
 H16C), C19(H19A,H19B,H19C), C66(H66A,H66B,H66C), C18(H18A,H18B,H18C), C72(H72A,
 H72B,H72C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C38A(H38A,H38B,H38C),
 C74(H74A,H74B,H74C), C62A(H62A,H62B,H62C), C62B(H62D,H62E,H62F), C38B(H38D,
 H38E,H38F)
5.e Idealised tetrahedral OH refined as rotating group:
 O6(H6), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.35133(2) 0.39630(2) 0.43618(2) 0.01943(8) Uani 1 1 d . . . . .
Sm2 Sm 0.19049(2) 0.48739(2) 0.37666(2) 0.02074(8) Uani 1 1 d . . . . .
C13 C 0.1616(4) 0.3211(2) 0.3622(3) 0.0299(13) Uani 1 1 d . . . . .
H13 H 0.182590 0.319662 0.322286 0.036 Uiso 1 1 calc R . . . .
O4 O 0.1957(2) 0.40311(12) 0.3803(2) 0.0229(8) Uani 1 1 d . . . . .
O13 O 0.3023(3) 0.34744(14) 0.2944(2) 0.0374(10) Uani 1 1 d . . . . .
O10 O 0.2888(2) 0.54871(11) 0.4084(2) 0.0218(8) Uani 1 1 d . . . . .
O7 O 0.3568(2) 0.30982(12) 0.4536(2) 0.0259(8) Uani 1 1 d . . . . .
O6 O 0.3210(3) 0.23226(14) 0.6327(3) 0.0487(12) Uani 1 1 d . . . . .
H6 H 0.338063 0.217011 0.678359 0.073 Uiso 1 1 calc GR . . . .
O2 O 0.0839(3) 0.53040(15) 0.6412(2) 0.0357(9) Uani 1 1 d . . . . .
H2 H 0.080850 0.533807 0.686401 0.053 Uiso 1 1 calc GR . . . .
O11 O 0.5103(2) 0.61872(13) 0.4471(2) 0.0279(8) Uani 1 1 d . . . . .
O8 O 0.3216(2) 0.46066(12) 0.5066(2) 0.0217(8) Uani 1 1 d . . . . .
O9 O 0.1413(2) 0.57027(13) 0.2824(2) 0.0296(9) Uani 1 1 d . . . . .
O12 O 0.7072(2) 0.54265(12) 0.6665(2) 0.0201(7) Uani 1 1 d . . . . .
N1 N 0.1131(3) 0.49172(16) 0.5179(3) 0.0273(10) Uani 1 1 d . . . . .
H1 H 0.098437 0.485286 0.557440 0.033 Uiso 1 1 calc R . . . .
N8 N 0.5290(3) 0.55082(14) 0.5572(3) 0.0207(9) Uani 1 1 d . . . . .
C51 C 0.5274(3) 0.51758(17) 0.6071(3) 0.0200(10) Uani 1 1 d . . . . .
H51 H 0.473443 0.503996 0.592580 0.024 Uiso 1 1 calc R . . . .
C50 C 0.5978(3) 0.49924(18) 0.6814(3) 0.0231(11) Uani 1 1 d . . . . .
N3 N 0.1352(3) 0.23677(17) 0.3451(4) 0.0417(13) Uani 1 1 d . . . . .
N10 N 0.3760(4) 0.33158(17) 0.3194(3) 0.0371(12) Uani 1 1 d . . . . .
C6 C 0.1052(3) 0.5775(2) 0.5411(3) 0.0289(12) Uani 1 1 d . . . . .
C45 C 0.6840(3) 0.51310(17) 0.7103(3) 0.0195(10) Uani 1 1 d . . . . .
N2 N 0.1311(3) 0.45519(15) 0.4759(3) 0.0242(10) Uani 1 1 d . . . . .
O17 O 0.0924(2) 0.46414(14) 0.2216(2) 0.0339(9) Uani 1 1 d . . . . .
N11 N 0.0232(3) 0.46714(18) 0.2236(3) 0.0336(11) Uani 1 1 d . . . . .
C32 C 0.3230(4) 0.4489(2) 0.7110(4) 0.0402(16) Uani 1 1 d . . . . .
H32 H 0.322539 0.424753 0.748202 0.048 Uiso 1 1 calc R . . . .
O15 O 0.3898(3) 0.29350(15) 0.2911(3) 0.0541(13) Uani 1 1 d . . . . .
C29 C 0.3506(3) 0.28914(18) 0.5125(3) 0.0264(12) Uani 1 1 d . . . . .
O1 O 0.0796(3) 0.60775(16) 0.7237(3) 0.0476(12) Uani 1 1 d . . . . .
N4 N 0.3368(3) 0.31401(15) 0.5687(3) 0.0289(11) Uani 1 1 d . . . . .
H4 H 0.329807 0.299407 0.608604 0.035 Uiso 1 1 calc R . . . .
O14 O 0.4369(3) 0.35443(15) 0.3753(3) 0.0423(11) Uani 1 1 d . . . . .
O16 O 0.0280(2) 0.48244(14) 0.2936(2) 0.0333(9) Uani 1 1 d . . . . .
O18 O -0.0446(3) 0.4574(2) 0.1628(3) 0.0561(13) Uani 1 1 d . . . . .
N7 N 0.4498(3) 0.56346(14) 0.4936(3) 0.0221(9) Uani 1 1 d . . . . .
H7 H 0.403954 0.548415 0.487584 0.027 Uiso 1 1 calc R . . . .
N5 N 0.3337(3) 0.36396(14) 0.5621(3) 0.0236(10) Uani 1 1 d . . . . .
O3 O 0.1376(2) 0.54426(13) 0.4386(2) 0.0310(9) Uani 1 1 d . . . . .
C52 C 0.4442(3) 0.59918(18) 0.4412(3) 0.0234(11) Uani 1 1 d . . . . .
C53 C 0.3582(3) 0.61261(17) 0.3761(3) 0.0243(11) Uani 1 1 d . . . . .
C1 C 0.0922(3) 0.5742(2) 0.6121(3) 0.0297(12) Uani 1 1 d . . . . .
C35 C 0.3244(3) 0.51831(18) 0.6039(3) 0.0240(11) Uani 1 1 d . . . . .
H35 H 0.326064 0.542630 0.567558 0.029 Uiso 1 1 calc R . . . .
C8 C 0.1166(3) 0.4122(2) 0.4934(3) 0.0276(12) Uani 1 1 d . . . . .
H8 H 0.097114 0.409131 0.534313 0.033 Uiso 1 1 calc R . . . .
C27 C 0.3874(4) 0.2127(2) 0.4693(4) 0.0317(13) Uani 1 1 d . . . . .
H27 H 0.395799 0.230562 0.428628 0.038 Uiso 1 1 calc R . . . .
C58 C 0.3503(4) 0.6536(2) 0.3262(4) 0.0348(14) Uani 1 1 d . . . . .
H58 H 0.399620 0.671106 0.335723 0.042 Uiso 1 1 calc R . . . .
C28 C 0.3611(4) 0.23667(19) 0.5224(3) 0.0307(13) Uani 1 1 d . . . . .
C12 C 0.1332(4) 0.2792(2) 0.3821(4) 0.0350(14) Uani 1 1 d . . . . .
C5 C 0.1102(3) 0.6229(2) 0.5109(4) 0.0325(13) Uani 1 1 d . . . . .
H5 H 0.116315 0.625167 0.460991 0.039 Uiso 1 1 calc R . . . .
C36 C 0.3245(3) 0.47089(18) 0.5806(3) 0.0210(11) Uani 1 1 d . . . . .
C7 C 0.1185(3) 0.5363(2) 0.4966(3) 0.0284(12) Uani 1 1 d . . . . .
C46 C 0.7461(3) 0.49528(19) 0.7876(3) 0.0258(12) Uani 1 1 d . . . . .
H46 H 0.802962 0.506101 0.808719 0.031 Uiso 1 1 calc R . . . .
C55 C 0.2075(3) 0.60087(19) 0.2949(3) 0.0272(12) Uani 1 1 d . . . . .
C14 C 0.1606(3) 0.36572(19) 0.3983(3) 0.0248(11) Uani 1 1 d . . . . .
O5 O 0.3482(4) 0.13869(15) 0.6474(3) 0.0601(15) Uani 1 1 d . . . . .
C9 C 0.1274(3) 0.36883(19) 0.4566(4) 0.0288(12) Uani 1 1 d . . . . .
C2 C 0.0890(4) 0.6160(2) 0.6538(4) 0.0364(14) Uani 1 1 d . . . . .
C26 C 0.4010(4) 0.1639(2) 0.4753(4) 0.0386(14) Uani 1 1 d . . . . .
N6 N 0.3194(4) 0.57959(18) 0.6981(3) 0.0474(15) Uani 1 1 d D . . . .
C17 C 0.1790(4) 0.2314(2) 0.2940(4) 0.0452(16) Uani 1 1 d . . . . .
H17A H 0.204967 0.199175 0.303901 0.054 Uiso 1 1 calc R . . . .
H17B H 0.225434 0.255250 0.313019 0.054 Uiso 1 1 calc R . . . .
C33 C 0.3210(5) 0.4959(2) 0.7326(4) 0.0489(18) Uani 1 1 d . . . . .
H33 H 0.319036 0.503769 0.783391 0.059 Uiso 1 1 calc R . . . .
C30 C 0.3283(4) 0.38442(19) 0.6240(3) 0.0287(12) Uani 1 1 d . . . . .
H30 H 0.325785 0.363876 0.665133 0.034 Uiso 1 1 calc R . . . .
C61A C 0.7822(7) 0.3970(5) 0.9431(7) 0.028(2) Uani 0.5 1 d . U P A 1
H61A H 0.836245 0.378943 0.966958 0.034 Uiso 0.5 1 calc R . P A 1
H61B H 0.737576 0.378009 0.896926 0.034 Uiso 0.5 1 calc R . P A 1
C3 C 0.0969(4) 0.6600(2) 0.6241(4) 0.0411(15) Uani 1 1 d . . . . .
H3 H 0.095759 0.688045 0.653563 0.049 Uiso 1 1 calc R . . . .
C49 C 0.5814(4) 0.4655(2) 0.7303(4) 0.0368(14) Uani 1 1 d . . . . .
H49 H 0.524461 0.455331 0.711066 0.044 Uiso 1 1 calc R . . . .
C10 C 0.1018(4) 0.3255(2) 0.4784(4) 0.0354(14) Uani 1 1 d . . . . .
H10 H 0.082287 0.326450 0.519497 0.042 Uiso 1 1 calc R . . . .
C25 C 0.3872(4) 0.1384(2) 0.5350(4) 0.0403(15) Uani 1 1 d . . . . .
H25 H 0.394923 0.104706 0.539002 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3502(4) 0.21055(19) 0.5828(4) 0.0339(14) Uani 1 1 d . . . . .
C54 C 0.2859(3) 0.58638(18) 0.3627(3) 0.0256(12) Uani 1 1 d . . . . .
C4 C 0.1067(4) 0.6643(2) 0.5503(4) 0.0380(14) Uani 1 1 d . . . . .
C34 C 0.3219(4) 0.5324(2) 0.6785(4) 0.0346(14) Uani 1 1 d . . . . .
C11 C 0.1036(4) 0.2821(2) 0.4433(4) 0.0372(14) Uani 1 1 d . . . . .
H11 H 0.085183 0.254070 0.459910 0.045 Uiso 1 1 calc R . . . .
C56 C 0.2001(4) 0.6408(2) 0.2476(4) 0.0357(14) Uani 1 1 d . . . . .
H56 H 0.146100 0.649909 0.203368 0.043 Uiso 1 1 calc R . . . .
C59 C 0.8763(4) 0.4657(3) 0.9496(4) 0.0462(17) Uani 1 1 d . . . . .
H59A H 0.895384 0.468276 0.905938 0.055 Uiso 1 1 calc R . . . .
H59B H 0.916209 0.444131 0.994768 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3629(4) 0.1610(2) 0.5877(4) 0.0395(15) Uani 1 1 d . . . . .
C60 C 0.8801(5) 0.5150(3) 0.9874(5) 0.061(2) Uani 1 1 d . . . . .
H60A H 0.840264 0.536502 0.943197 0.092 Uiso 1 1 calc GR . . . .
H60B H 0.937780 0.527824 1.010243 0.092 Uiso 1 1 calc GR . . . .
H60C H 0.864534 0.512463 1.033020 0.092 Uiso 1 1 calc GR . . . .
N9 N 0.7920(4) 0.4447(2) 0.9115(3) 0.0597(18) Uani 1 1 d D . . . .
C44 C 0.3606(6) 0.0882(2) 0.6564(5) 0.069(3) Uani 1 1 d . . . . .
H44A H 0.325034 0.072615 0.601758 0.103 Uiso 1 1 calc GR . . . .
H44B H 0.344945 0.076346 0.698726 0.103 Uiso 1 1 calc GR . . . .
H44C H 0.420429 0.080773 0.674690 0.103 Uiso 1 1 calc GR . . . .
C47 C 0.7278(4) 0.4621(2) 0.8352(4) 0.0381(15) Uani 1 1 d . . . . .
C48 C 0.6432(4) 0.4468(2) 0.8041(4) 0.0460(18) Uani 1 1 d . . . . .
H48 H 0.629260 0.423604 0.834384 0.055 Uiso 1 1 calc R . . . .
C31 C 0.3257(3) 0.43452(19) 0.6374(3) 0.0259(12) Uani 1 1 d . . . . .
C40 C 0.4168(5) 0.6252(3) 0.6644(5) 0.056(2) Uani 1 1 d . . . . .
H40A H 0.418105 0.650869 0.627582 0.085 Uiso 1 1 calc GR . . . .
H40B H 0.438853 0.595639 0.652643 0.085 Uiso 1 1 calc GR . . . .
H40C H 0.451992 0.634313 0.723864 0.085 Uiso 1 1 calc GR . . . .
C37A C 0.3035(6) 0.5944(3) 0.7676(6) 0.0095(18) Uani 0.5 1 d . U P B 1
H37A H 0.263935 0.571598 0.773172 0.011 Uiso 0.5 1 calc R . P B 1
H37B H 0.276640 0.626488 0.755363 0.011 Uiso 0.5 1 calc R . P B 1
C15 C 0.0939(4) 0.1932(2) 0.3540(5) 0.0488(17) Uani 1 1 d . . . . .
H15A H 0.071951 0.174491 0.300834 0.059 Uiso 1 1 calc R . . . .
H15B H 0.044989 0.202429 0.362617 0.059 Uiso 1 1 calc R . . . .
C16 C 0.1535(5) 0.1623(2) 0.4271(5) 0.059(2) Uani 1 1 d . . . . .
H16A H 0.202322 0.153259 0.419153 0.089 Uiso 1 1 calc GR . . . .
H16B H 0.123597 0.133327 0.429395 0.089 Uiso 1 1 calc GR . . . .
H16C H 0.173230 0.180110 0.480296 0.089 Uiso 1 1 calc GR . . . .
C39 C 0.3269(4) 0.6174(2) 0.6476(4) 0.0385(15) Uani 1 1 d . . . . .
H39A H 0.305029 0.647447 0.659437 0.046 Uiso 1 1 calc R . . . .
H39B H 0.291275 0.609613 0.586874 0.046 Uiso 1 1 calc R . . . .
C57 C 0.2724(4) 0.6684(2) 0.2643(4) 0.0390(15) Uani 1 1 d . . . . .
C19 C 0.0787(5) 0.6488(3) 0.7722(4) 0.0544(19) Uani 1 1 d . . . . .
H19A H 0.032046 0.670122 0.736080 0.082 Uiso 1 1 calc GR . . . .
H19B H 0.132744 0.665916 0.793425 0.082 Uiso 1 1 calc GR . . . .
H19C H 0.070674 0.638097 0.820228 0.082 Uiso 1 1 calc GR . . . .
C66 C 0.0574(4) 0.5893(2) 0.2354(5) 0.056(2) Uani 1 1 d . . . . .
H66A H 0.040720 0.588937 0.174784 0.084 Uiso 1 1 calc GR . . . .
H66B H 0.056289 0.622316 0.253574 0.084 Uiso 1 1 calc GR . . . .
H66C H 0.017587 0.569756 0.245774 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.1217(6) 0.2378(3) 0.2005(5) 0.077(3) Uani 1 1 d . . . . .
H18A H 0.154738 0.234179 0.169956 0.115 Uiso 1 1 calc GR . . . .
H18B H 0.096291 0.269854 0.189973 0.115 Uiso 1 1 calc GR . . . .
H18C H 0.076637 0.213637 0.180660 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.1086(5) 0.7135(2) 0.5145(5) 0.0539(19) Uani 1 1 d . . . . .
H20A H 0.049796 0.722589 0.473625 0.065 Uiso 1 1 calc R . . . .
H20B H 0.129522 0.736977 0.561483 0.065 Uiso 1 1 calc R . . . .
C63 C 0.2623(5) 0.7147(3) 0.2143(5) 0.058(2) Uani 1 1 d . . . . .
H63A H 0.213794 0.710755 0.156804 0.070 Uiso 1 1 calc R . . . .
H63B H 0.247948 0.740979 0.242475 0.070 Uiso 1 1 calc R . . . .
C41 C 0.4313(6) 0.1383(3) 0.4199(5) 0.062(2) Uani 1 1 d . . . . .
H41A H 0.490793 0.128204 0.456262 0.074 Uiso 1 1 calc R . . . .
H41B H 0.396957 0.108917 0.397705 0.074 Uiso 1 1 calc R . . . .
C42 C 0.4282(6) 0.1646(3) 0.3488(5) 0.067(2) Uani 1 1 d . . . . .
H42 H 0.375535 0.179381 0.312268 0.080 Uiso 1 1 calc R . . . .
C67 C 0.1434(6) 0.4205(3) 0.7463(6) 0.068(2) Uani 1 1 d . . . . .
C71 C 0.0474(6) 0.3517(3) 0.0510(6) 0.070(2) Uani 1 1 d . . . . .
C72 C 0.1206(7) 0.3664(3) 0.1294(5) 0.085(3) Uani 1 1 d . . . . .
H72A H 0.134993 0.399689 0.124198 0.127 Uiso 1 1 calc GR . . . .
H72B H 0.169022 0.345699 0.140458 0.127 Uiso 1 1 calc GR . . . .
H72C H 0.107152 0.363831 0.176488 0.127 Uiso 1 1 calc GR . . . .
N15 N 0.1193(7) 0.3948(3) 0.6915(6) 0.110(3) Uani 1 1 d . . . . .
C68 C 0.1786(6) 0.4542(3) 0.8180(6) 0.078(3) Uani 1 1 d . . . . .
H68A H 0.172646 0.487011 0.796392 0.117 Uiso 1 1 calc GR . . . .
H68B H 0.238834 0.447075 0.854364 0.117 Uiso 1 1 calc GR . . . .
H68C H 0.147811 0.451029 0.850866 0.117 Uiso 1 1 calc GR . . . .
C65 C 0.3890(6) 0.7624(3) 0.2432(7) 0.086(3) Uani 1 1 d . . . . .
H65A H 0.383028 0.782763 0.282693 0.103 Uiso 1 1 calc R . . . .
H65B H 0.434800 0.767099 0.230918 0.103 Uiso 1 1 calc R . . . .
C64 C 0.3349(6) 0.7284(3) 0.2062(6) 0.089(3) Uani 1 1 d . . . . .
H64 H 0.345166 0.709649 0.167688 0.106 Uiso 1 1 calc R . . . .
C43 C 0.4894(7) 0.1703(3) 0.3289(6) 0.086(3) Uani 1 1 d . . . . .
H43A H 0.543438 0.156284 0.363151 0.104 Uiso 1 1 calc R . . . .
H43B H 0.479775 0.188433 0.280257 0.104 Uiso 1 1 calc R . . . .
C70 C 0.5794(6) 0.2735(3) 0.4923(6) 0.079(3) Uani 1 1 d . . . . .
H70A H 0.547114 0.264956 0.432148 0.118 Uiso 1 1 calc GR . . . .
H70B H 0.618816 0.299601 0.498940 0.118 Uiso 1 1 calc GR . . . .
H70C H 0.540266 0.283893 0.513215 0.118 Uiso 1 1 calc GR . . . .
N12 N -0.0085(6) 0.3393(4) -0.0122(6) 0.109(3) Uani 1 1 d . . . . .
C69 C 0.6258(6) 0.2332(3) 0.5391(7) 0.077(3) Uani 1 1 d . . . . .
C21 C 0.1598(7) 0.7170(3) 0.4732(8) 0.102(4) Uani 1 1 d . . . . .
H21 H 0.217833 0.709396 0.508606 0.123 Uiso 1 1 calc R . . . .
N13 N 0.6602(7) 0.2004(4) 0.5761(8) 0.141(5) Uani 1 1 d . . . . .
N14 N 0.6219(7) 0.5158(3) 1.0352(6) 0.106(3) Uani 1 1 d . U . . .
C73 C 0.5819(7) 0.4973(4) 0.9740(7) 0.082(3) Uani 1 1 d . . . . .
C38A C 0.3895(6) 0.5961(3) 0.8533(6) 0.018(2) Uani 0.5 1 d . U P B 1
H38A H 0.428642 0.618569 0.847465 0.027 Uiso 0.5 1 calc GR . P B 1
H38B H 0.415013 0.564110 0.866168 0.027 Uiso 0.5 1 calc GR . P B 1
H38C H 0.378314 0.606697 0.899331 0.027 Uiso 0.5 1 calc GR . P B 1
C22 C 0.1426(8) 0.7286(4) 0.3977(8) 0.107(4) Uani 1 1 d . . . . .
H22A H 0.086119 0.736828 0.357596 0.129 Uiso 1 1 calc R . . . .
H22B H 0.186263 0.728911 0.381568 0.129 Uiso 1 1 calc R . . . .
C74 C 0.5212(8) 0.4764(4) 0.8928(8) 0.125(4) Uani 1 1 d . . . . .
H74A H 0.521555 0.494831 0.846299 0.187 Uiso 1 1 calc GR . . . .
H74B H 0.464182 0.477039 0.887783 0.187 Uiso 1 1 calc GR . . . .
H74C H 0.537383 0.443146 0.889790 0.187 Uiso 1 1 calc GR . . . .
C62A C 0.7560(9) 0.4087(5) 1.0148(9) 0.047(3) Uani 0.5 1 d . U P A 1
H62A H 0.703224 0.427353 0.990287 0.070 Uiso 0.5 1 calc GR . P A 1
H62B H 0.801177 0.427272 1.060152 0.070 Uiso 0.5 1 calc GR . P A 1
H62C H 0.747286 0.378745 1.038210 0.070 Uiso 0.5 1 calc GR . P A 1
C61B C 0.7724(11) 0.4211(6) 0.9748(10) 0.064(4) Uani 0.5 1 d D U P A -1
H61C H 0.815266 0.430341 1.032859 0.076 Uiso 0.5 1 calc R . P A -1
H61D H 0.715926 0.431668 0.966332 0.076 Uiso 0.5 1 calc R . P A -1
C62B C 0.7728(17) 0.3730(9) 0.9656(17) 0.121(9) Uani 0.5 1 d . U P A -1
H62D H 0.744168 0.364937 0.905109 0.181 Uiso 0.5 1 calc GR . P A -1
H62E H 0.742889 0.357790 0.993336 0.181 Uiso 0.5 1 calc GR . P A -1
H62F H 0.831516 0.361518 0.991615 0.181 Uiso 0.5 1 calc GR . P A -1
C38B C 0.301(2) 0.5960(12) 0.804(2) 0.156(14) Uani 0.5 1 d . U P B -1
H38D H 0.271536 0.626084 0.778922 0.235 Uiso 0.5 1 calc GR . P B -1
H38E H 0.320134 0.596060 0.864877 0.235 Uiso 0.5 1 calc GR . P B -1
H38F H 0.262230 0.569054 0.777378 0.235 Uiso 0.5 1 calc GR . P B -1
C37B C 0.363(2) 0.5919(11) 0.7912(10) 0.145(11) Uani 0.5 1 d D U P B -1
H37C H 0.401075 0.566022 0.825927 0.174 Uiso 0.5 1 calc R . P B -1
H37D H 0.394888 0.622273 0.802528 0.174 Uiso 0.5 1 calc R . P B -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 Sm2 3.6018(4) . ?
Sm1 O4 2.478(3) . ?
Sm1 O13 2.638(4) . ?
Sm1 O7 2.431(3) . ?
Sm1 O11 2.403(4) 3_666 ?
Sm1 O8 2.393(3) . ?
Sm1 O12 2.359(3) 3_666 ?
Sm1 N8 2.553(4) 3_666 ?
Sm1 N10 2.948(5) . ?
Sm1 O14 2.539(4) . ?
Sm1 N5 2.578(4) . ?
Sm2 O4 2.355(3) . ?
Sm2 O10 2.323(3) . ?
Sm2 O8 2.513(3) . ?
Sm2 O9 2.752(4) . ?
Sm2 O12 2.443(3) 3_666 ?
Sm2 N2 2.618(4) . ?
Sm2 O17 2.569(4) . ?
Sm2 O16 2.566(4) . ?
Sm2 O3 2.371(4) . ?
C13 C12 1.388(7) . ?
C13 C14 1.406(8) . ?
O4 C14 1.332(6) . ?
O13 N10 1.254(6) . ?
O10 C54 1.318(6) . ?
O7 C29 1.251(6) . ?
O6 C23 1.370(7) . ?
O2 C1 1.364(7) . ?
O11 C52 1.259(6) . ?
O8 C36 1.329(6) . ?
O9 C55 1.390(6) . ?
O9 C66 1.432(7) . ?
O12 C45 1.330(6) . ?
N1 N2 1.391(6) . ?
N1 C7 1.318(7) . ?
N8 C51 1.297(6) . ?
N8 N7 1.380(6) . ?
C51 C50 1.426(7) . ?
C50 C45 1.427(7) . ?
C50 C49 1.407(7) . ?
N3 C12 1.365(7) . ?
N3 C17 1.464(8) . ?
N3 C15 1.468(7) . ?
N10 O15 1.250(6) . ?
N10 O14 1.251(6) . ?
C6 C1 1.396(8) . ?
C6 C5 1.397(8) . ?
C6 C7 1.482(8) . ?
C45 C46 1.395(7) . ?
N2 C8 1.298(7) . ?
O17 N11 1.255(6) . ?
N11 O16 1.288(6) . ?
N11 O18 1.217(6) . ?
C32 C33 1.375(8) . ?
C32 C31 1.397(8) . ?
C29 N4 1.337(7) . ?
C29 C28 1.477(7) . ?
O1 C2 1.356(7) . ?
O1 C19 1.442(7) . ?
N4 N5 1.399(6) . ?
N7 C52 1.339(6) . ?
N5 C30 1.289(7) . ?
O3 C7 1.254(6) . ?
C52 C53 1.473(7) . ?
C53 C58 1.418(7) . ?
C53 C54 1.402(7) . ?
C1 C2 1.403(8) . ?
C35 C36 1.389(7) . ?
C35 C34 1.412(8) . ?
C8 C9 1.433(8) . ?
C27 C28 1.409(8) . ?
C27 C26 1.382(8) . ?
C58 C57 1.371(8) . ?
C28 C23 1.390(8) . ?
C12 C11 1.424(8) . ?
C5 C4 1.371(8) . ?
C36 C31 1.429(7) . ?
C46 C47 1.399(8) . ?
C55 C54 1.412(7) . ?
C55 C56 1.367(7) . ?
C14 C9 1.425(7) . ?
O5 C24 1.365(7) . ?
O5 C44 1.426(7) . ?
C9 C10 1.411(8) . ?
C2 C3 1.371(9) . ?
C26 C25 1.399(8) . ?
C26 C41 1.512(9) . ?
N6 C34 1.369(7) . ?
N6 C37A 1.459(10) . ?
N6 C39 1.436(8) . ?
N6 C37B 1.507(13) . ?
C17 C18 1.504(10) . ?
C33 C34 1.410(8) . ?
C30 C31 1.424(7) . ?
C61A N9 1.488(13) . ?
C61A C62A 1.592(18) . ?
C61A C61B 0.948(18) . ?
C61A C62B 0.84(2) . ?
C3 C4 1.414(9) . ?
C49 C48 1.364(8) . ?
C10 C11 1.371(8) . ?
C25 C24 1.362(9) . ?
C23 C24 1.399(8) . ?
C4 C20 1.523(9) . ?
C56 C57 1.409(8) . ?
C59 C60 1.521(10) . ?
C59 N9 1.453(8) . ?
N9 C47 1.392(7) . ?
N9 C61B 1.486(11) . ?
C47 C48 1.406(8) . ?
C40 C39 1.503(9) . ?
C37A C38A 1.578(13) . ?
C37A C38B 0.67(3) . ?
C37A C37B 0.94(3) . ?
C15 C16 1.510(10) . ?
C57 C63 1.533(8) . ?
C20 C21 1.422(12) . ?
C63 C64 1.422(11) . ?
C41 C42 1.444(10) . ?
C42 C43 1.309(11) . ?
C67 N15 1.125(11) . ?
C67 C68 1.471(12) . ?
C71 C72 1.456(13) . ?
C71 N12 1.153(12) . ?
C65 C64 1.294(12) . ?
C70 C69 1.415(12) . ?
C69 N13 1.128(11) . ?
C21 C22 1.277(14) . ?
N14 C73 1.111(12) . ?
C73 C74 1.464(15) . ?
C38A C38B 1.40(3) . ?
C38A C37B 0.987(16) . ?
C62A C61B 0.956(15) . ?
C62A C62B 1.45(3) . ?
C61B C62B 1.35(3) . ?
C38B C37B 1.23(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sm1 Sm2 40.54(8) . . ?
O4 Sm1 O13 81.43(13) . . ?
O4 Sm1 N8 136.80(12) . 3_666 ?
O4 Sm1 N10 105.96(14) . . ?
O4 Sm1 O14 130.49(13) . . ?
O4 Sm1 N5 78.72(12) . . ?
O13 Sm1 Sm2 102.94(9) . . ?
O13 Sm1 N10 25.18(13) . . ?
O7 Sm1 Sm2 135.89(9) . . ?
O7 Sm1 O4 95.61(11) . . ?
O7 Sm1 O13 65.42(12) . . ?
O7 Sm1 N8 125.90(12) . 3_666 ?
O7 Sm1 N10 58.06(12) . . ?
O7 Sm1 O14 66.50(12) . . ?
O7 Sm1 N5 63.55(12) . . ?
O11 Sm1 Sm2 136.90(9) 3_666 . ?
O11 Sm1 O4 149.56(12) 3_666 . ?
O11 Sm1 O13 118.94(13) 3_666 . ?
O11 Sm1 O7 75.68(12) 3_666 . ?
O11 Sm1 N8 64.24(12) 3_666 3_666 ?
O11 Sm1 N10 94.16(14) 3_666 . ?
O11 Sm1 O14 73.26(14) 3_666 . ?
O11 Sm1 N5 71.26(13) 3_666 . ?
O8 Sm1 Sm2 44.07(8) . . ?
O8 Sm1 O4 70.74(11) . . ?
O8 Sm1 O13 146.98(12) . . ?
O8 Sm1 O7 133.20(11) . . ?
O8 Sm1 O11 93.79(12) . 3_666 ?
O8 Sm1 N8 85.92(12) . 3_666 ?
O8 Sm1 N10 167.81(12) . . ?
O8 Sm1 O14 153.93(12) . . ?
O8 Sm1 N5 69.85(12) . . ?
O12 Sm1 Sm2 42.29(8) 3_666 . ?
O12 Sm1 O4 68.25(11) 3_666 . ?
O12 Sm1 O13 78.54(12) 3_666 . ?
O12 Sm1 O7 142.57(11) 3_666 . ?
O12 Sm1 O11 134.36(11) 3_666 3_666 ?
O12 Sm1 O8 74.92(11) 3_666 . ?
O12 Sm1 N8 70.85(12) 3_666 3_666 ?
O12 Sm1 N10 92.92(13) 3_666 . ?
O12 Sm1 O14 97.74(13) 3_666 . ?
O12 Sm1 N5 137.87(12) 3_666 . ?
N8 Sm1 Sm2 97.94(9) 3_666 . ?
N8 Sm1 O13 103.62(13) 3_666 . ?
N8 Sm1 N10 89.23(14) 3_666 . ?
N8 Sm1 N5 127.25(13) 3_666 . ?
N10 Sm1 Sm2 126.03(11) . . ?
O14 Sm1 Sm2 139.06(11) . . ?
O14 Sm1 O13 49.06(14) . . ?
O14 Sm1 N8 68.12(13) . 3_666 ?
O14 Sm1 N10 24.97(14) . . ?
O14 Sm1 N5 123.90(14) . . ?
N5 Sm1 Sm2 95.59(9) . . ?
N5 Sm1 O13 122.40(13) . . ?
N5 Sm1 N10 121.60(13) . . ?
O4 Sm2 Sm1 43.15(8) . . ?
O4 Sm2 O8 70.74(11) . . ?
O4 Sm2 O9 148.72(12) . . ?
O4 Sm2 O12 68.90(11) . 3_666 ?
O4 Sm2 N2 70.18(13) . . ?
O4 Sm2 O17 77.01(12) . . ?
O4 Sm2 O16 88.92(12) . . ?
O4 Sm2 O3 132.49(12) . . ?
O10 Sm2 Sm1 92.48(8) . . ?
O10 Sm2 O4 135.62(12) . . ?
O10 Sm2 O8 74.06(11) . . ?
O10 Sm2 O9 61.06(11) . . ?
O10 Sm2 O12 74.88(11) . 3_666 ?
O10 Sm2 N2 126.01(13) . . ?
O10 Sm2 O17 120.19(12) . . ?
O10 Sm2 O16 134.37(12) . . ?
O10 Sm2 O3 79.21(12) . . ?
O8 Sm2 Sm1 41.49(8) . . ?
O8 Sm2 O9 134.88(11) . . ?
O8 Sm2 N2 76.68(12) . . ?
O8 Sm2 O17 141.95(12) . . ?
O8 Sm2 O16 145.71(11) . . ?
O9 Sm2 Sm1 139.04(8) . . ?
O12 Sm2 Sm1 40.52(7) 3_666 . ?
O12 Sm2 O8 71.35(11) 3_666 . ?
O12 Sm2 O9 99.56(11) 3_666 . ?
O12 Sm2 N2 134.28(12) 3_666 . ?
O12 Sm2 O17 78.67(11) 3_666 . ?
O12 Sm2 O16 127.52(11) 3_666 . ?
N2 Sm2 Sm1 94.47(9) . . ?
N2 Sm2 O9 126.12(12) . . ?
O17 Sm2 Sm1 100.58(9) . . ?
O17 Sm2 O9 72.15(12) . . ?
O17 Sm2 N2 110.89(13) . . ?
O16 Sm2 Sm1 131.28(9) . . ?
O16 Sm2 O9 75.13(12) . . ?
O16 Sm2 N2 70.43(12) . . ?
O16 Sm2 O17 49.59(12) . . ?
O3 Sm2 Sm1 140.57(9) . . ?
O3 Sm2 O8 99.77(12) . . ?
O3 Sm2 O9 68.89(12) . . ?
O3 Sm2 O12 154.02(12) . 3_666 ?
O3 Sm2 N2 62.38(13) . . ?
O3 Sm2 O17 117.01(13) . . ?
O3 Sm2 O16 73.50(13) . . ?
C12 C13 C14 123.0(5) . . ?
Sm2 O4 Sm1 96.31(11) . . ?
C14 O4 Sm1 114.1(3) . . ?
C14 O4 Sm2 140.7(3) . . ?
N10 O13 Sm1 91.3(3) . . ?
C54 O10 Sm2 129.2(3) . . ?
C29 O7 Sm1 123.5(3) . . ?
C52 O11 Sm1 122.4(3) . 3_666 ?
Sm1 O8 Sm2 94.45(11) . . ?
C36 O8 Sm1 140.4(3) . . ?
C36 O8 Sm2 116.0(3) . . ?
C55 O9 Sm2 114.7(3) . . ?
C55 O9 C66 116.3(4) . . ?
C66 O9 Sm2 128.0(3) . . ?
Sm1 O12 Sm2 97.19(11) 3_666 3_666 ?
C45 O12 Sm1 139.5(3) . 3_666 ?
C45 O12 Sm2 117.3(3) . 3_666 ?
C7 N1 N2 118.0(4) . . ?
C51 N8 Sm1 132.2(3) . 3_666 ?
C51 N8 N7 113.8(4) . . ?
N7 N8 Sm1 113.6(3) . 3_666 ?
N8 C51 C50 127.0(5) . . ?
C45 C50 C51 124.6(5) . . ?
C49 C50 C51 117.9(5) . . ?
C49 C50 C45 117.5(5) . . ?
C12 N3 C17 122.3(5) . . ?
C12 N3 C15 122.5(5) . . ?
C17 N3 C15 115.2(5) . . ?
O13 N10 Sm1 63.5(3) . . ?
O15 N10 Sm1 158.6(4) . . ?
O15 N10 O13 122.0(5) . . ?
O15 N10 O14 119.7(6) . . ?
O14 N10 Sm1 58.9(3) . . ?
O14 N10 O13 118.3(5) . . ?
C1 C6 C5 118.8(5) . . ?
C1 C6 C7 125.0(5) . . ?
C5 C6 C7 116.2(5) . . ?
O12 C45 C50 122.4(4) . . ?
O12 C45 C46 118.8(4) . . ?
C46 C45 C50 118.7(5) . . ?
N1 N2 Sm2 112.6(3) . . ?
C8 N2 Sm2 132.2(4) . . ?
C8 N2 N1 115.2(4) . . ?
N11 O17 Sm2 97.6(3) . . ?
O17 N11 O16 115.7(4) . . ?
O18 N11 O17 122.6(5) . . ?
O18 N11 O16 121.6(5) . . ?
C33 C32 C31 123.8(5) . . ?
O7 C29 N4 120.9(5) . . ?
O7 C29 C28 120.2(5) . . ?
N4 C29 C28 118.9(5) . . ?
C2 O1 C19 117.4(5) . . ?
C29 N4 N5 117.9(4) . . ?
N10 O14 Sm1 96.1(3) . . ?
N11 O16 Sm2 96.9(3) . . ?
C52 N7 N8 118.4(4) . . ?
N4 N5 Sm1 114.0(3) . . ?
C30 N5 Sm1 133.1(3) . . ?
C30 N5 N4 112.7(4) . . ?
C7 O3 Sm2 126.1(4) . . ?
O11 C52 N7 120.4(5) . . ?
O11 C52 C53 122.9(5) . . ?
N7 C52 C53 116.6(5) . . ?
C58 C53 C52 117.4(5) . . ?
C54 C53 C52 122.4(5) . . ?
C54 C53 C58 120.2(5) . . ?
O2 C1 C6 120.1(5) . . ?
O2 C1 C2 120.3(5) . . ?
C6 C1 C2 119.5(5) . . ?
C36 C35 C34 123.7(5) . . ?
N2 C8 C9 125.9(5) . . ?
C26 C27 C28 121.3(5) . . ?
C57 C58 C53 120.9(5) . . ?
C27 C28 C29 116.9(5) . . ?
C23 C28 C29 123.9(5) . . ?
C23 C28 C27 119.1(5) . . ?
C13 C12 C11 117.4(5) . . ?
N3 C12 C13 120.8(5) . . ?
N3 C12 C11 121.8(5) . . ?
C4 C5 C6 122.6(6) . . ?
O8 C36 C35 119.9(4) . . ?
O8 C36 C31 122.3(4) . . ?
C35 C36 C31 117.8(5) . . ?
N1 C7 C6 121.8(5) . . ?
O3 C7 N1 119.5(5) . . ?
O3 C7 C6 118.7(5) . . ?
C45 C46 C47 122.3(5) . . ?
O9 C55 C54 112.7(4) . . ?
C56 C55 O9 125.1(5) . . ?
C56 C55 C54 122.2(5) . . ?
C13 C14 C9 119.3(5) . . ?
O4 C14 C13 118.4(5) . . ?
O4 C14 C9 122.2(5) . . ?
C24 O5 C44 117.5(5) . . ?
C14 C9 C8 125.4(5) . . ?
C10 C9 C8 117.8(5) . . ?
C10 C9 C14 116.8(5) . . ?
O1 C2 C1 113.7(5) . . ?
O1 C2 C3 126.1(6) . . ?
C3 C2 C1 120.2(6) . . ?
C27 C26 C25 118.2(6) . . ?
C27 C26 C41 121.4(6) . . ?
C25 C26 C41 120.4(6) . . ?
C34 N6 C37A 122.3(6) . . ?
C34 N6 C39 121.5(5) . . ?
C34 N6 C37B 116.2(13) . . ?
C37A N6 C37B 36.8(13) . . ?
C39 N6 C37A 116.1(6) . . ?
C39 N6 C37B 112.0(13) . . ?
N3 C17 C18 113.4(6) . . ?
C32 C33 C34 119.2(5) . . ?
N5 C30 C31 127.0(5) . . ?
N9 C61A C62A 104.7(10) . . ?
C61B C61A N9 71.3(11) . . ?
C61B C61A C62A 33.4(10) . . ?
C62B C61A N9 170(3) . . ?
C62B C61A C62A 65(2) . . ?
C62B C61A C61B 98(2) . . ?
C2 C3 C4 121.2(6) . . ?
C48 C49 C50 123.1(5) . . ?
C11 C10 C9 123.4(6) . . ?
C24 C25 C26 121.4(5) . . ?
O6 C23 C28 120.6(5) . . ?
O6 C23 C24 119.8(5) . . ?
C28 C23 C24 119.4(5) . . ?
O10 C54 C53 123.1(5) . . ?
O10 C54 C55 119.6(5) . . ?
C53 C54 C55 117.2(5) . . ?
C5 C4 C3 117.6(6) . . ?
C5 C4 C20 121.9(6) . . ?
C3 C4 C20 120.4(6) . . ?
N6 C34 C35 122.0(5) . . ?
N6 C34 C33 120.5(5) . . ?
C33 C34 C35 117.5(5) . . ?
C10 C11 C12 120.0(5) . . ?
C55 C56 C57 120.2(5) . . ?
N9 C59 C60 113.1(6) . . ?
O5 C24 C23 114.6(5) . . ?
C25 C24 O5 124.9(5) . . ?
C25 C24 C23 120.6(5) . . ?
C59 N9 C61A 117.7(6) . . ?
C59 N9 C61B 112.7(8) . . ?
C47 N9 C61A 119.6(7) . . ?
C47 N9 C59 120.8(5) . . ?
C47 N9 C61B 121.3(8) . . ?
C61B N9 C61A 37.2(7) . . ?
C46 C47 C48 118.4(5) . . ?
N9 C47 C46 120.4(5) . . ?
N9 C47 C48 121.2(5) . . ?
C49 C48 C47 119.7(5) . . ?
C32 C31 C36 118.0(5) . . ?
C32 C31 C30 117.3(5) . . ?
C30 C31 C36 124.7(5) . . ?
N6 C37A C38A 110.1(7) . . ?
C38B C37A N6 165(3) . . ?
C38B C37A C38A 62(3) . . ?
C38B C37A C37B 98(3) . . ?
C37B C37A N6 74.4(12) . . ?
C37B C37A C38A 36.0(12) . . ?
N3 C15 C16 112.5(6) . . ?
N6 C39 C40 112.9(6) . . ?
C58 C57 C56 119.1(5) . . ?
C58 C57 C63 121.3(6) . . ?
C56 C57 C63 119.6(5) . . ?
C21 C20 C4 115.4(7) . . ?
C64 C63 C57 115.1(6) . . ?
C42 C41 C26 117.3(6) . . ?
C43 C42 C41 127.5(10) . . ?
N15 C67 C68 177.3(11) . . ?
N12 C71 C72 177.3(11) . . ?
C65 C64 C63 130.1(12) . . ?
N13 C69 C70 177.6(11) . . ?
C22 C21 C20 132.3(12) . . ?
N14 C73 C74 173.5(13) . . ?
C38B C38A C37A 25.0(13) . . ?
C37B C38A C37A 34(2) . . ?
C37B C38A C38B 59(2) . . ?
C61B C62A C61A 33.1(13) . . ?
C61B C62A C62B 64.7(16) . . ?
C62B C62A C61A 31.6(10) . . ?
C61A C61B N9 71.5(11) . . ?
C61A C61B C62A 113(2) . . ?
C61A C61B C62B 37.8(14) . . ?
C62A C61B N9 174(2) . . ?
C62A C61B C62B 75.7(17) . . ?
C62B C61B N9 109.2(18) . . ?
C61A C62B C62A 83(2) . . ?
C61A C62B C61B 43.8(16) . . ?
C61B C62B C62A 39.6(10) . . ?
C37A C38B C38A 93(4) . . ?
C37A C38B C37B 49(3) . . ?
C37B C38B C38A 43.5(14) . . ?
C37A C37B N6 68.8(12) . . ?
C37A C37B C38A 110(3) . . ?
C37A C37B C38B 33(2) . . ?
C38A C37B N6 173(3) . . ?
C38A C37B C38B 78(2) . . ?
C38B C37B N6 101(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Efflorescent
