#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:13:28 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706068
loop_
_publ_author_name
'Yin, Kuan'
'Hua, Linyan'
'Qu, Liye'
'Yao, Quanyou'
'Wang, Yaorong'
'Yuan, Dan'
'You, Hongpeng'
'Yao, Yingming'
_publ_section_title
;
 Heterobimetallic rare earth metal-zinc catalysts for reactions of
 epoxides and CO₂ under ambient conditions.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1453
_journal_page_last               1464
_journal_paper_doi               10.1039/d0dt03772a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C90 H134 N2 O12 Sm2 Zn, 4[C4H8O]'
_chemical_formula_sum            'C154 H262 N2 O28 Sm2 Zn'
_chemical_formula_weight         2955.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.9020(10)
_cell_angle_beta                 97.1110(10)
_cell_angle_gamma                111.8820(10)
_cell_formula_units_Z            2
_cell_length_a                   15.4179(6)
_cell_length_b                   19.0726(8)
_cell_length_c                   19.8412(8)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.19
_cell_volume                     5284.1(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.06
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            109255
_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         27.519
_diffrn_reflns_theta_min         2.103
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.8169.
The λ/2 correction factor is Not present.
;
_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    1.858
_exptl_crystal_description       block
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         24239
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0391
_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)+(0.0487P)²+7.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18470
_reflns_number_total             24239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           mo_b191117b_0m_a
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_database_code               7706068
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.675
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C4
 1.6 with sigma of 0.02
 C4-C3
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3: within 3.85A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
4. Others
 Sof(H88C)=Sof(H88D)=Sof(H89C)=Sof(H89D)=Sof(C1A)=Sof(H90C)=Sof(H90D)=1-FVAR(1)
 Sof(H88A)=Sof(H88B)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B),
  C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,
 H87B), C88(H88A,H88B), C88(H88C,H88D), C89(H89A,H89B), C89(H89C,H89D),
 C90(H90A,H90B), C1A(H90C,H90D)
5.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C38(H38), C41(H41), C43(H43), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59),
  C61(H61), C63(H63), C65(H65)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6650(5) 0.8990(3) 0.6378(3) 0.0723(17) Uani 1 1 d . U . . .
H1A H 0.666652 0.871150 0.593509 0.109 Uiso 1 1 calc GR . . . .
H1B H 0.658275 0.946900 0.630964 0.109 Uiso 1 1 calc GR . . . .
H1C H 0.610920 0.867147 0.656775 0.109 Uiso 1 1 calc GR . . . .
C2 C 0.7665(6) 0.9636(4) 0.7534(3) 0.096(2) Uani 1 1 d D U . . .
H2A H 0.718577 0.934988 0.779004 0.145 Uiso 1 1 calc GR . . . .
H2B H 0.758734 1.011136 0.746534 0.145 Uiso 1 1 calc GR . . . .
H2C H 0.830141 0.976188 0.779641 0.145 Uiso 1 1 calc GR . . . .
C3 C 0.8314(5) 0.9717(4) 0.6487(4) 0.091(2) Uani 1 1 d D U . . .
H3A H 0.894568 0.990417 0.677738 0.137 Uiso 1 1 calc GR . . . .
H3B H 0.815293 1.015380 0.640506 0.137 Uiso 1 1 calc GR . . . .
H3C H 0.831557 0.942720 0.604416 0.137 Uiso 1 1 calc GR . . . .
C4 C 0.7545(4) 0.9170(3) 0.6867(3) 0.0543(14) Uani 1 1 d D . . . .
C5 C 0.7892(4) 0.7728(3) 0.8880(2) 0.0507(13) Uani 1 1 d . . . . .
H5A H 0.839667 0.823864 0.892216 0.076 Uiso 1 1 calc GR . . . .
H5B H 0.795632 0.753313 0.931002 0.076 Uiso 1 1 calc GR . . . .
H5C H 0.727080 0.776299 0.878918 0.076 Uiso 1 1 calc GR . . . .
C6 C 0.7180(3) 0.6397(3) 0.8251(2) 0.0457(11) Uani 1 1 d . . . . .
H6A H 0.656085 0.643091 0.814163 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.723912 0.623352 0.869790 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.723108 0.602114 0.789130 0.069 Uiso 1 1 calc GR . . . .
C7 C 0.8951(3) 0.7134(2) 0.8445(2) 0.0371(10) Uani 1 1 d . . . . .
H7A H 0.899900 0.675722 0.808563 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.902264 0.697621 0.889394 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.945392 0.763880 0.845915 0.056 Uiso 1 1 calc GR . . . .
C8 C 0.7971(3) 0.7181(2) 0.8283(2) 0.0312(8) Uani 1 1 d . . . . .
C9 C 0.7006(3) 0.5439(3) 0.2176(2) 0.0397(10) Uani 1 1 d . . . . .
H9A H 0.669020 0.574627 0.238692 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.689320 0.540669 0.167359 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.769136 0.568291 0.235669 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.7058(3) 0.4147(3) 0.1966(2) 0.0370(10) Uani 1 1 d . . . . .
H10A H 0.774114 0.434710 0.215046 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.695955 0.416359 0.147122 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.675750 0.361465 0.203341 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.6612(3) 0.4641(2) 0.23447(19) 0.0301(8) Uani 1 1 d . . . . .
C12 C 0.5529(3) 0.4284(3) 0.2078(2) 0.0395(10) Uani 1 1 d . . . . .
H12A H 0.525923 0.376739 0.218859 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.540203 0.425135 0.157621 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.523767 0.460543 0.229889 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.7401(3) 0.3076(3) 0.4672(2) 0.0424(11) Uani 1 1 d . . . . .
H13A H 0.786770 0.315504 0.436544 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.724903 0.257098 0.480550 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.766594 0.347688 0.508637 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.6062(4) 0.2440(3) 0.3681(2) 0.0504(12) Uani 1 1 d . . . . .
H14A H 0.545592 0.242830 0.344902 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.595490 0.195705 0.384771 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.650167 0.250616 0.335377 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.5761(3) 0.2997(2) 0.4776(2) 0.0340(9) Uani 1 1 d . . . . .
H15A H 0.600461 0.342608 0.516782 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.565140 0.251492 0.494697 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.516200 0.297422 0.452181 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.6492(3) 0.3114(2) 0.42944(19) 0.0298(8) Uani 1 1 d . . . . .
C17 C 0.2907(3) 0.2599(2) 0.6799(3) 0.0427(11) Uani 1 1 d . . . . .
H17A H 0.230652 0.247507 0.696830 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.299441 0.301076 0.652957 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.343509 0.276829 0.719178 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.3826(3) 0.2091(3) 0.6069(2) 0.0401(10) Uani 1 1 d . . . . .
H18A H 0.435751 0.225264 0.645827 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.390949 0.251089 0.580981 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.380940 0.163995 0.576510 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.2074(3) 0.1664(3) 0.5716(3) 0.0490(12) Uani 1 1 d . . . . .
H19A H 0.207355 0.123148 0.539452 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.216994 0.210391 0.548061 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.146353 0.151620 0.587362 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.2886(3) 0.1888(2) 0.6343(2) 0.0320(9) Uani 1 1 d . . . . .
C21 C 0.0338(4) -0.0891(3) 0.5948(3) 0.0646(17) Uani 1 1 d . . . . .
H21A H 0.002842 -0.054069 0.606820 0.097 Uiso 1 1 calc GR . . . .
H21B H -0.014603 -0.141048 0.577387 0.097 Uiso 1 1 calc GR . . . .
H21C H 0.071261 -0.071782 0.559059 0.097 Uiso 1 1 calc GR . . . .
C22 C 0.1389(4) -0.1507(3) 0.6402(3) 0.0713(18) Uani 1 1 d . . . . .
H22A H 0.177241 -0.136420 0.604343 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.086043 -0.200528 0.622846 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.178626 -0.154289 0.681147 0.107 Uiso 1 1 calc GR . . . .
C23 C 0.0425(3) -0.1114(3) 0.7173(3) 0.0619(16) Uani 1 1 d . . . . .
H23A H 0.083599 -0.115116 0.757343 0.093 Uiso 1 1 calc GR . . . .
H23B H -0.011135 -0.160960 0.700860 0.093 Uiso 1 1 calc GR . . . .
H23C H 0.018540 -0.071807 0.730607 0.093 Uiso 1 1 calc GR . . . .
C24 C 0.0998(3) -0.0899(3) 0.6593(3) 0.0493(12) Uani 1 1 d . . . . .
C25 C 0.8742(3) 0.3343(2) 0.9407(3) 0.0426(11) Uani 1 1 d . . . . .
H25A H 0.810369 0.331931 0.924461 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.921698 0.380153 0.929469 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.884227 0.336806 0.990858 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.8752(3) 0.2591(3) 0.8267(2) 0.0422(11) Uani 1 1 d . . . . .
H26A H 0.881046 0.212473 0.805130 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.925640 0.304350 0.817182 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.813064 0.258517 0.807753 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.8843(3) 0.2622(2) 0.9053(2) 0.0318(9) Uani 1 1 d . . . . .
C28 C 0.9847(3) 0.2693(3) 0.9341(3) 0.0471(12) Uani 1 1 d . . . . .
H28A H 0.991446 0.269916 0.983942 0.071 Uiso 1 1 calc GR . . . .
H28B H 1.031535 0.317053 0.925267 0.071 Uiso 1 1 calc GR . . . .
H28C H 0.995477 0.225427 0.911444 0.071 Uiso 1 1 calc GR . . . .
C29 C 0.8380(4) 0.0446(3) 1.0704(2) 0.0568(14) Uani 1 1 d . . . . .
H29A H 0.890826 0.094294 1.074026 0.085 Uiso 1 1 calc GR . . . .
H29B H 0.861294 0.009889 1.092133 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.788816 0.051883 1.093743 0.085 Uiso 1 1 calc GR . . . .
C30 C 0.8710(3) -0.0053(3) 0.9587(2) 0.0459(11) Uani 1 1 d . . . . .
H30A H 0.844905 -0.026358 0.909620 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.890098 -0.042227 0.980301 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.926540 0.042932 0.963503 0.069 Uiso 1 1 calc GR . . . .
C31 C 0.7141(4) -0.0672(3) 0.9890(3) 0.0506(12) Uani 1 1 d . . . . .
H31A H 0.667078 -0.059936 1.015041 0.076 Uiso 1 1 calc GR . . . .
H31B H 0.738117 -0.102761 1.008357 0.076 Uiso 1 1 calc GR . . . .
H31C H 0.684165 -0.088384 0.940504 0.076 Uiso 1 1 calc GR . . . .
C32 C 0.7959(3) 0.0096(2) 0.9939(2) 0.0346(9) Uani 1 1 d . . . . .
C33 C 0.7476(2) 0.5292(2) 0.43101(18) 0.0236(7) Uani 1 1 d . . . . .
C34 C 0.7201(2) 0.4591(2) 0.45491(17) 0.0219(7) Uani 1 1 d . . . . .
C35 C 0.6736(3) 0.3894(2) 0.40617(19) 0.0253(8) Uani 1 1 d . . . . .
C36 C 0.6558(3) 0.3947(2) 0.33680(18) 0.0270(8) Uani 1 1 d . . . . .
H36 H 0.623978 0.348359 0.304110 0.032 Uiso 1 1 calc R . . . .
C37 C 0.6821(3) 0.4643(2) 0.31234(18) 0.0255(8) Uani 1 1 d . . . . .
C38 C 0.7283(2) 0.5310(2) 0.36091(18) 0.0243(7) Uani 1 1 d . . . . .
H38 H 0.747401 0.579190 0.346087 0.029 Uiso 1 1 calc R . . . .
C39 C 0.7969(2) 0.70360(19) 0.69812(18) 0.0222(7) Uani 1 1 d . . . . .
C40 C 0.8007(3) 0.7354(2) 0.63725(19) 0.0257(8) Uani 1 1 d . . . . .
C41 C 0.7863(3) 0.8032(2) 0.6347(2) 0.0356(10) Uani 1 1 d . . . . .
H41 H 0.786644 0.822522 0.592778 0.043 Uiso 1 1 calc R . . . .
C42 C 0.7714(3) 0.8429(2) 0.6930(2) 0.0389(10) Uani 1 1 d . . . . .
C43 C 0.7749(3) 0.8133(2) 0.7531(2) 0.0341(9) Uani 1 1 d . . . . .
H43 H 0.767698 0.841013 0.793685 0.041 Uiso 1 1 calc R . . . .
C44 C 0.7883(3) 0.7451(2) 0.75844(19) 0.0246(7) Uani 1 1 d . . . . .
C45 C 0.9324(2) 0.4592(2) 0.77001(19) 0.0267(8) Uani 1 1 d . . . . .
C46 C 0.9201(3) 0.5141(2) 0.8156(2) 0.0330(9) Uani 1 1 d . . . . .
H46 H 0.865772 0.526035 0.805605 0.040 Uiso 1 1 calc R . . . .
C47 C 0.9858(3) 0.5520(3) 0.8757(2) 0.0412(10) Uani 1 1 d . . . . .
H47 H 0.977099 0.590147 0.906214 0.049 Uiso 1 1 calc R . . . .
C48 C 1.0640(3) 0.5341(3) 0.8910(2) 0.0396(10) Uani 1 1 d . . . . .
H48 H 1.109071 0.559853 0.932288 0.048 Uiso 1 1 calc R . . . .
C49 C 1.0769(3) 0.4791(2) 0.8466(2) 0.0356(9) Uani 1 1 d . . . . .
H49 H 1.130004 0.466089 0.857815 0.043 Uiso 1 1 calc R . . . .
C50 C 1.0126(3) 0.4428(2) 0.7859(2) 0.0304(8) Uani 1 1 d . . . . .
H50 H 1.023232 0.406360 0.754573 0.037 Uiso 1 1 calc R . . . .
C51 C 0.6017(3) 0.5061(2) 0.94409(19) 0.0290(8) Uani 1 1 d . . . . .
H51 H 0.537612 0.500566 0.931773 0.035 Uiso 1 1 calc R . . . .
C52 C 0.6555(3) 0.5516(2) 1.0055(2) 0.0385(10) Uani 1 1 d . . . . .
H52 H 0.628409 0.576682 1.035594 0.046 Uiso 1 1 calc R . . . .
C53 C 0.7495(3) 0.5609(2) 1.0237(2) 0.0392(10) Uani 1 1 d . . . . .
H53 H 0.787285 0.593144 1.065686 0.047 Uiso 1 1 calc R . . . .
C54 C 0.7874(3) 0.5232(3) 0.9806(2) 0.0391(10) Uani 1 1 d . . . . .
H54 H 0.851695 0.529219 0.992926 0.047 Uiso 1 1 calc R . . . .
C55 C 0.7329(3) 0.4764(2) 0.91935(19) 0.0292(8) Uani 1 1 d . . . . .
H55 H 0.759433 0.449688 0.890365 0.035 Uiso 1 1 calc R . . . .
C56 C 0.6395(2) 0.46824(19) 0.89978(18) 0.0222(7) Uani 1 1 d . . . . .
C57 C 0.7098(3) 0.1760(2) 0.90167(17) 0.0237(7) Uani 1 1 d . . . . .
C58 C 0.8071(3) 0.1896(2) 0.91917(18) 0.0263(8) Uani 1 1 d . . . . .
C59 C 0.8302(3) 0.1344(2) 0.94811(19) 0.0273(8) Uani 1 1 d . . . . .
H59 H 0.895632 0.143747 0.960378 0.033 Uiso 1 1 calc R . . . .
C60 C 0.7636(3) 0.0663(2) 0.96022(19) 0.0292(8) Uani 1 1 d . . . . .
C61 C 0.6691(3) 0.0550(2) 0.94337(18) 0.0284(8) Uani 1 1 d . . . . .
H61 H 0.621767 0.009383 0.951293 0.034 Uiso 1 1 calc R . . . .
C62 C 0.6409(3) 0.1087(2) 0.91492(18) 0.0261(8) Uani 1 1 d . . . . .
C63 C 0.2478(3) -0.0012(2) 0.7445(2) 0.0321(9) Uani 1 1 d . . . . .
H63 H 0.239741 -0.042873 0.768368 0.039 Uiso 1 1 calc R . . . .
C64 C 0.1829(3) -0.0114(2) 0.6855(2) 0.0348(9) Uani 1 1 d . . . . .
C65 C 0.1983(3) 0.0515(2) 0.6521(2) 0.0313(8) Uani 1 1 d . . . . .
H65 H 0.154339 0.045684 0.611639 0.038 Uiso 1 1 calc R . . . .
C66 C 0.2743(3) 0.1221(2) 0.67463(19) 0.0274(8) Uani 1 1 d . . . . .
C67 C 0.3391(3) 0.1310(2) 0.73493(19) 0.0253(8) Uani 1 1 d . . . . .
C68 C 0.3244(3) 0.0684(2) 0.76966(19) 0.0264(8) Uani 1 1 d . . . . .
C69 C 0.5382(3) 0.0968(2) 0.90385(19) 0.0281(8) Uani 1 1 d . . . . .
H69A H 0.531901 0.138256 0.935384 0.034 Uiso 1 1 calc R . . . .
H69B H 0.502223 0.047725 0.918171 0.034 Uiso 1 1 calc R . . . .
C70 C 0.3891(3) 0.0775(2) 0.83622(19) 0.0277(8) Uani 1 1 d . . . . .
H70A H 0.386434 0.119173 0.869692 0.033 Uiso 1 1 calc R . . . .
H70B H 0.363735 0.029458 0.854945 0.033 Uiso 1 1 calc R . . . .
C71 C 0.8054(2) 0.6033(2) 0.48053(18) 0.0252(8) Uani 1 1 d . . . . .
H71A H 0.866417 0.601184 0.500177 0.030 Uiso 1 1 calc R . . . .
H71B H 0.820261 0.645692 0.453955 0.030 Uiso 1 1 calc R . . . .
C72 C 0.8282(3) 0.7005(2) 0.57685(19) 0.0271(8) Uani 1 1 d . . . . .
H72A H 0.889870 0.697361 0.592789 0.032 Uiso 1 1 calc R . . . .
H72B H 0.838854 0.736042 0.543406 0.032 Uiso 1 1 calc R . . . .
C73 C 0.8619(3) 0.4167(2) 0.7041(2) 0.0286(8) Uani 1 1 d . . . . .
H73A H 0.895916 0.423990 0.664646 0.034 Uiso 1 1 calc R . . . .
H73B H 0.835760 0.361100 0.705673 0.034 Uiso 1 1 calc R . . . .
C74 C 0.5817(3) 0.4233(2) 0.83001(19) 0.0251(8) Uani 1 1 d . . . . .
H74A H 0.514587 0.396876 0.834854 0.030 Uiso 1 1 calc R . . . .
H74B H 0.583675 0.459639 0.797992 0.030 Uiso 1 1 calc R . . . .
C75 C 0.6675(2) 0.6231(2) 0.51166(18) 0.0242(7) Uani 1 1 d . . . . .
H75A H 0.637551 0.583134 0.469610 0.029 Uiso 1 1 calc R . . . .
H75B H 0.677314 0.673474 0.498170 0.029 Uiso 1 1 calc R . . . .
C76 C 0.6009(3) 0.6088(2) 0.56261(18) 0.0236(7) Uani 1 1 d . . . . .
H76A H 0.624695 0.652426 0.601921 0.028 Uiso 1 1 calc R . . . .
H76B H 0.536841 0.602801 0.540213 0.028 Uiso 1 1 calc R . . . .
C77 C 0.5331(2) 0.5193(2) 0.63439(19) 0.0241(7) Uani 1 1 d . . . . .
H77A H 0.469902 0.517649 0.614878 0.029 Uiso 1 1 calc R . . . .
H77B H 0.558535 0.557041 0.678113 0.029 Uiso 1 1 calc R . . . .
C78 C 0.5256(2) 0.4411(2) 0.64667(19) 0.0255(8) Uani 1 1 d . . . . .
H78A H 0.490323 0.426610 0.684654 0.031 Uiso 1 1 calc R . . . .
H78B H 0.491302 0.402170 0.604477 0.031 Uiso 1 1 calc R . . . .
C79 C 0.6414(3) 0.2207(2) 0.65046(19) 0.0299(8) Uani 1 1 d . . . . .
H79A H 0.696137 0.247111 0.628606 0.036 Uiso 1 1 calc R . . . .
H79B H 0.582699 0.202511 0.615184 0.036 Uiso 1 1 calc R . . . .
C80 C 0.6525(3) 0.1540(2) 0.6771(2) 0.0298(8) Uani 1 1 d . . . . .
H80A H 0.644089 0.112768 0.638338 0.036 Uiso 1 1 calc R . . . .
H80B H 0.716566 0.169996 0.705445 0.036 Uiso 1 1 calc R . . . .
C81 C 0.5843(3) 0.0636(2) 0.7489(2) 0.0323(9) Uani 1 1 d . . . . .
H81A H 0.643173 0.080433 0.783746 0.039 Uiso 1 1 calc R . . . .
H81B H 0.583830 0.022590 0.713007 0.039 Uiso 1 1 calc R . . . .
C82 C 0.4986(3) 0.0342(2) 0.7824(2) 0.0294(8) Uani 1 1 d . . . . .
H82A H 0.440667 0.012118 0.746137 0.035 Uiso 1 1 calc R . . . .
H82B H 0.501969 -0.007527 0.806501 0.035 Uiso 1 1 calc R . . . .
C83 C 1.0028(3) 0.6257(2) 0.6768(2) 0.0360(9) Uani 1 1 d . . . . .
H83A H 0.983016 0.624367 0.722384 0.043 Uiso 1 1 calc R . . . .
H83B H 1.015043 0.677286 0.665414 0.043 Uiso 1 1 calc R . . . .
C84 C 1.0898(3) 0.6095(4) 0.6786(3) 0.0701(18) Uani 1 1 d . . . . .
H84A H 1.109018 0.598796 0.724479 0.084 Uiso 1 1 calc R . . . .
H84B H 1.142733 0.653944 0.669268 0.084 Uiso 1 1 calc R . . . .
C85 C 1.0651(3) 0.5397(3) 0.6231(2) 0.0431(11) Uani 1 1 d . . . . .
H85A H 1.116153 0.547175 0.595555 0.052 Uiso 1 1 calc R . . . .
H85B H 1.054851 0.493043 0.643565 0.052 Uiso 1 1 calc R . . . .
C86 C 0.9751(3) 0.5339(3) 0.5797(2) 0.0358(9) Uani 1 1 d . . . . .
H86A H 0.989519 0.562141 0.540986 0.043 Uiso 1 1 calc R . . . .
H86B H 0.933845 0.479515 0.560369 0.043 Uiso 1 1 calc R . . . .
C87 C 0.4361(3) 0.2841(3) 0.9230(2) 0.0396(10) Uani 1 1 d . . . . .
H87A H 0.381069 0.241311 0.893161 0.047 Uiso 1 1 calc R . . . .
H87B H 0.436276 0.333258 0.911449 0.047 Uiso 1 1 calc R . . . .
C88 C 0.5862(3) 0.3004(3) 0.9799(2) 0.0397(10) Uani 1 1 d . . . . .
H88A H 0.620644 0.356894 0.990998 0.048 Uiso 0.611(19) 1 calc R . P A 1
H88B H 0.632835 0.276070 0.981333 0.048 Uiso 0.611(19) 1 calc R . P A 1
H88C H 0.645630 0.344478 0.979172 0.048 Uiso 0.389(19) 1 calc R . P A 2
H88D H 0.602375 0.257644 0.992982 0.048 Uiso 0.389(19) 1 calc R . P A 2
C89 C 0.4308(4) 0.2820(3) 0.9980(3) 0.0591(14) Uani 1 1 d . . . . .
H89A H 0.429717 0.330632 1.020889 0.071 Uiso 0.611(19) 1 calc R . P A 1
H89B H 0.372087 0.239132 1.002343 0.071 Uiso 0.611(19) 1 calc R . P A 1
H89C H 0.392327 0.309517 1.014913 0.071 Uiso 0.389(19) 1 calc R . P A 2
H89D H 0.405077 0.228680 1.006749 0.071 Uiso 0.389(19) 1 calc R . P A 2
C90 C 0.5156(6) 0.2711(7) 1.0309(4) 0.045(3) Uani 0.611(19) 1 d . . P A 1
H90A H 0.501022 0.216476 1.033386 0.054 Uiso 0.611(19) 1 calc R . P A 1
H90B H 0.541284 0.302376 1.077919 0.054 Uiso 0.611(19) 1 calc R . P A 1
C1A C 0.5317(11) 0.3224(11) 1.0285(6) 0.054(5) Uani 0.389(19) 1 d . . P A 2
H90C H 0.545224 0.307715 1.073623 0.065 Uiso 0.389(19) 1 calc R . P A 2
H90D H 0.549546 0.378659 1.035929 0.065 Uiso 0.389(19) 1 calc R . P A 2
N1 N 0.76098(19) 0.62272(16) 0.53902(14) 0.0200(6) Uani 1 1 d . . . . .
N2 N 0.4909(2) 0.09481(17) 0.83248(15) 0.0246(6) Uani 1 1 d . . . . .
O1 O 0.92896(16) 0.56743(14) 0.62452(12) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.73874(17) 0.45900(14) 0.52210(12) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.59693(16) 0.53965(13) 0.58615(12) 0.0211(5) Uani 1 1 d . . . . .
O4 O 0.80410(17) 0.63584(13) 0.69545(12) 0.0224(5) Uani 1 1 d . . . . .
O5 O 0.61909(16) 0.44454(14) 0.66430(12) 0.0222(5) Uani 1 1 d . . . . .
O6 O 0.78623(16) 0.44024(14) 0.69231(12) 0.0236(5) Uani 1 1 d . . . . .
O7 O 0.63651(18) 0.27186(14) 0.70543(12) 0.0263(6) Uani 1 1 d . . . . .
O8 O 0.61351(17) 0.36811(13) 0.80070(12) 0.0233(5) Uani 1 1 d . . . . .
O9 O 0.58041(18) 0.12710(14) 0.71845(13) 0.0270(6) Uani 1 1 d . . . . .
O10 O 0.68037(17) 0.22394(14) 0.87134(13) 0.0280(6) Uani 1 1 d . . . . .
O11 O 0.41432(17) 0.19637(14) 0.76005(13) 0.0262(5) Uani 1 1 d . . . . .
O12 O 0.52375(19) 0.27669(16) 0.91362(13) 0.0317(6) Uani 1 1 d . . . . .
Sm1 Sm 0.75211(2) 0.52345(2) 0.62503(2) 0.01654(5) Uani 1 1 d . . . . .
Sm2 Sm 0.56748(2) 0.23570(2) 0.80071(2) 0.01964(5) Uani 1 1 d . . . . .
Zn1 Zn 0.66362(3) 0.38034(2) 0.71487(2) 0.02021(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H90Aa C90a H90B 109.3 . . ?
H90Cb C1Ab H90D 108.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C3 101.4(5) . . ?
C1 C4 C42 110.4(4) . . ?
C2 C4 C1 116.3(5) . . ?
C90a C88 H88A 111.2 . . ?
C90a C88 H88B 111.2 . . ?
C2 C4 C3 104.5(5) . . ?
C2 C4 C42 112.7(4) . . ?
C42 C4 C3 110.8(4) . . ?
H5A C5 H5B 109.5 . . ?
H88Aa C88 H88B 109.1 . . ?
C1Ab C88 H88C 110.8 . . ?
H88Cb C88 H88D 108.9 . . ?
C1Ab C88 H88D 110.8 . . ?
C90a C89 C87 108.1(5) . . ?
C1Ab C89 C87 99.8(6) . . ?
C90a C89 H89A 110.1 . . ?
H89Aa C89 H89B 108.4 . . ?
C90a C89 H89B 110.1 . . ?
C1Ab C89 H89C 111.8 . . ?
C1Ab C89 H89D 111.8 . . ?
H89Cb C89 H89D 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C5 C8 C7 108.1(4) . . ?
C5 C8 C44 112.7(3) . . ?
C6 C8 C5 107.0(4) . . ?
C6 C8 C7 110.1(4) . . ?
C6 C8 C44 110.2(3) . . ?
C44 C8 C7 108.7(3) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C9 C11 C10 109.0(3) . . ?
C9 C11 C12 108.3(3) . . ?
C9 C11 C37 112.4(3) . . ?
C10 C11 C12 108.5(3) . . ?
C37 C11 C10 108.7(3) . . ?
C37 C11 C12 109.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C13 C16 C14 107.7(3) . . ?
C13 C16 C15 109.6(3) . . ?
C14 C16 C15 107.3(4) . . ?
C35 C16 C13 109.5(3) . . ?
C35 C16 C14 112.0(3) . . ?
C35 C16 C15 110.7(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C17 C20 C18 109.1(3) . . ?
C17 C20 C19 107.6(4) . . ?
C17 C20 C66 111.2(3) . . ?
C18 C20 C19 107.7(4) . . ?
C18 C20 C66 109.9(3) . . ?
C66 C20 C19 111.3(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C21 C24 C64 112.0(4) . . ?
C22 C24 C21 107.8(5) . . ?
C22 C24 C23 109.1(4) . . ?
C22 C24 C64 109.4(4) . . ?
C23 C24 C21 109.5(4) . . ?
C23 C24 C64 108.9(4) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C25 C27 C26 110.9(4) . . ?
C28 C27 C25 106.5(3) . . ?
C28 C27 C26 108.2(4) . . ?
C28 C27 C58 112.3(3) . . ?
C58 C27 C25 110.2(3) . . ?
C58 C27 C26 108.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C30 C32 C29 109.3(4) . . ?
C30 C32 C60 110.5(3) . . ?
C31 C32 C29 108.9(4) . . ?
C31 C32 C30 107.6(4) . . ?
C31 C32 C60 111.9(3) . . ?
C60 C32 C29 108.6(3) . . ?
C34 C33 C71 120.0(3) . . ?
C38 C33 C34 120.8(3) . . ?
C38 C33 C71 119.0(3) . . ?
C33 C34 C35 119.0(3) . . ?
O2 C34 C33 119.7(3) . . ?
O2 C34 C35 121.3(3) . . ?
C34 C35 C16 120.7(3) . . ?
C36 C35 C16 121.6(3) . . ?
C36 C35 C34 117.6(3) . . ?
C35 C36 H36 118.0 . . ?
C35 C36 C37 123.9(3) . . ?
C37 C36 H36 118.0 . . ?
C36 C37 C11 120.0(3) . . ?
C38 C37 C11 122.9(3) . . ?
C38 C37 C36 117.0(3) . . ?
C33 C38 H38 119.2 . . ?
C37 C38 C33 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C44 C39 C40 119.0(3) . . ?
O4 C39 C40 117.7(3) . . ?
O4 C39 C44 123.2(3) . . ?
C39 C40 C72 120.0(3) . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 C72 118.9(3) . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C4 118.5(4) . . ?
C43 C42 C4 124.7(4) . . ?
C43 C42 C41 116.8(4) . . ?
C42 C43 H43 117.7 . . ?
C42 C43 C44 124.6(4) . . ?
C44 C43 H43 117.7 . . ?
C39 C44 C8 120.9(3) . . ?
C39 C44 C43 117.5(3) . . ?
C43 C44 C8 121.6(3) . . ?
C46 C45 C50 118.5(4) . . ?
C46 C45 C73 122.2(3) . . ?
C50 C45 C73 119.3(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(4) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(4) . . ?
C49 C50 H50 119.7 . . ?
C52 C51 H51 119.5 . . ?
C52 C51 C56 120.9(4) . . ?
C56 C51 H51 119.5 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 118.5(3) . . ?
C51 C56 C74 120.2(3) . . ?
C55 C56 C74 121.2(3) . . ?
C62 C57 C58 119.3(3) . . ?
O10 C57 C58 122.3(3) . . ?
O10 C57 C62 118.3(3) . . ?
C57 C58 C27 120.8(3) . . ?
C59 C58 C27 121.3(3) . . ?
C59 C58 C57 117.9(3) . . ?
C58 C59 H59 117.9 . . ?
C60 C59 C58 124.2(4) . . ?
C60 C59 H59 117.9 . . ?
C59 C60 C32 120.5(4) . . ?
C61 C60 C32 122.8(4) . . ?
C61 C60 C59 116.6(3) . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.1(4) . . ?
C62 C61 H61 118.9 . . ?
C57 C62 C69 120.4(3) . . ?
C61 C62 C57 119.9(3) . . ?
C61 C62 C69 119.6(3) . . ?
C64 C63 H63 119.2 . . ?
C64 C63 C68 121.7(4) . . ?
C68 C63 H63 119.2 . . ?
C63 C64 C24 119.7(4) . . ?
C63 C64 C65 116.9(4) . . ?
C65 C64 C24 123.4(4) . . ?
C64 C65 H65 118.2 . . ?
C66 C65 C64 123.7(4) . . ?
C66 C65 H65 118.2 . . ?
C65 C66 C20 121.1(3) . . ?
C65 C66 C67 118.3(3) . . ?
C67 C66 C20 120.6(3) . . ?
C68 C67 C66 118.9(3) . . ?
O11 C67 C66 122.4(3) . . ?
O11 C67 C68 118.7(3) . . ?
C63 C68 C67 120.6(3) . . ?
C63 C68 C70 119.2(3) . . ?
C67 C68 C70 120.2(3) . . ?
C62 C69 H69A 107.8 . . ?
C62 C69 H69B 107.8 . . ?
C62 C69 N2 118.0(3) . . ?
H69A C69 H69B 107.1 . . ?
N2 C69 H69A 107.8 . . ?
N2 C69 H69B 107.8 . . ?
C68 C70 H70A 108.1 . . ?
C68 C70 H70B 108.1 . . ?
H70A C70 H70B 107.3 . . ?
N2 C70 C68 116.6(3) . . ?
N2 C70 H70A 108.1 . . ?
N2 C70 H70B 108.1 . . ?
C33 C71 H71A 108.1 . . ?
C33 C71 H71B 108.1 . . ?
H71A C71 H71B 107.3 . . ?
N1 C71 C33 116.6(3) . . ?
N1 C71 H71A 108.1 . . ?
N1 C71 H71B 108.1 . . ?
C40 C72 H72A 107.8 . . ?
C40 C72 H72B 107.8 . . ?
C40 C72 N1 117.9(3) . . ?
H72A C72 H72B 107.2 . . ?
N1 C72 H72A 107.8 . . ?
N1 C72 H72B 107.8 . . ?
C45 C73 H73A 108.7 . . ?
C45 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
O6 C73 C45 114.1(3) . . ?
O6 C73 H73A 108.7 . . ?
O6 C73 H73B 108.7 . . ?
C56 C74 H74A 108.8 . . ?
C56 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
O8 C74 C56 113.8(3) . . ?
O8 C74 H74A 108.8 . . ?
O8 C74 H74B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 H75A 108.9 . . ?
C76 C75 H75B 108.9 . . ?
N1 C75 H75A 108.9 . . ?
N1 C75 H75B 108.9 . . ?
N1 C75 C76 113.2(3) . . ?
C75 C76 H76A 110.4 . . ?
C75 C76 H76B 110.4 . . ?
H76A C76 H76B 108.6 . . ?
O3 C76 C75 106.9(3) . . ?
O3 C76 H76A 110.4 . . ?
O3 C76 H76B 110.4 . . ?
H77A C77 H77B 108.7 . . ?
C78 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
O3 C77 H77A 110.6 . . ?
O3 C77 H77B 110.6 . . ?
O3 C77 C78 105.7(3) . . ?
C77 C78 H78A 110.2 . . ?
C77 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
O5 C78 C77 107.7(3) . . ?
O5 C78 H78A 110.2 . . ?
O5 C78 H78B 110.2 . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 H79A 109.8 . . ?
C80 C79 H79B 109.8 . . ?
O7 C79 H79A 109.8 . . ?
O7 C79 H79B 109.8 . . ?
O7 C79 C80 109.2(3) . . ?
C79 C80 H80A 110.4 . . ?
C79 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
O9 C80 C79 106.6(3) . . ?
O9 C80 H80A 110.4 . . ?
O9 C80 H80B 110.4 . . ?
H81A C81 H81B 108.5 . . ?
C82 C81 H81A 110.2 . . ?
C82 C81 H81B 110.2 . . ?
O9 C81 H81A 110.2 . . ?
O9 C81 H81B 110.2 . . ?
O9 C81 C82 107.6(3) . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
N2 C82 C81 112.7(3) . . ?
N2 C82 H82A 109.0 . . ?
N2 C82 H82B 109.0 . . ?
H83A C83 H83B 108.5 . . ?
C84 C83 H83A 110.2 . . ?
C84 C83 H83B 110.2 . . ?
O1 C83 H83A 110.2 . . ?
O1 C83 H83B 110.2 . . ?
O1 C83 C84 107.7(4) . . ?
C83 C84 H84A 110.5 . . ?
C83 C84 H84B 110.5 . . ?
C83 C84 C85 106.4(4) . . ?
H84A C84 H84B 108.6 . . ?
C85 C84 H84A 110.5 . . ?
C85 C84 H84B 110.5 . . ?
C84 C85 H85A 111.0 . . ?
C84 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
C86 C85 C84 103.7(4) . . ?
C86 C85 H85A 111.0 . . ?
C86 C85 H85B 111.0 . . ?
C85 C86 H86A 110.5 . . ?
C85 C86 H86B 110.5 . . ?
H86A C86 H86B 108.7 . . ?
O1 C86 C85 106.3(3) . . ?
O1 C86 H86A 110.5 . . ?
O1 C86 H86B 110.5 . . ?
H87A C87 H87B 108.7 . . ?
C89 C87 H87A 110.6 . . ?
C89 C87 H87B 110.6 . . ?
O12 C87 H87A 110.6 . . ?
O12 C87 H87B 110.6 . . ?
O12 C87 C89 105.8(4) . . ?
O12 C88 H88A 111.2 . . ?
O12 C88 H88B 111.2 . . ?
O12 C88 H88C 110.8 . . ?
O12 C88 H88D 110.8 . . ?
O12 C88 C90 102.9(4) . . ?
O12 C88 C1A 104.8(6) . . ?
C87 C89 H89A 110.1 . . ?
C87 C89 H89B 110.1 . . ?
C87 C89 H89C 111.8 . . ?
C87 C89 H89D 111.8 . . ?
C71 N1 Sm1 108.3(2) . . ?
C72 N1 C71 106.2(3) . . ?
C72 N1 Sm1 107.49(19) . . ?
C75 N1 C71 109.7(3) . . ?
C75 N1 C72 111.1(3) . . ?
C75 N1 Sm1 113.7(2) . . ?
C69 N2 Sm2 108.5(2) . . ?
C70 N2 C69 106.0(3) . . ?
C70 N2 Sm2 108.2(2) . . ?
C82 N2 C69 110.6(3) . . ?
C82 N2 C70 110.2(3) . . ?
C82 N2 Sm2 113.1(2) . . ?
C83 O1 Sm1 124.7(2) . . ?
C86 O1 C83 107.2(3) . . ?
C86 O1 Sm1 127.7(2) . . ?
C34 O2 Sm1 143.4(2) . . ?
C76 O3 C77 111.7(2) . . ?
C76 O3 Sm1 119.30(19) . . ?
C77 O3 Sm1 112.00(18) . . ?
C39 O4 Sm1 139.3(2) . . ?
C78 O5 Sm1 125.4(2) . . ?
C78 O5 Zn1 129.4(2) . . ?
Zn1 O5 Sm1 104.78(10) . . ?
C73 O6 Sm1 134.8(2) . . ?
C73 O6 Zn1 119.9(2) . . ?
Zn1 O6 Sm1 103.54(10) . . ?
C79 O7 Sm2 124.8(2) . . ?
C79 O7 Zn1 130.2(2) . . ?
Zn1 O7 Sm2 104.34(10) . . ?
C74 O8 Sm2 132.9(2) . . ?
C74 O8 Zn1 119.1(2) . . ?
Zn1 O8 Sm2 102.71(10) . . ?
C80 O9 Sm2 113.3(2) . . ?
C81 O9 C80 112.6(3) . . ?
C81 O9 Sm2 115.5(2) . . ?
C57 O10 Sm2 146.3(2) . . ?
C67 O11 Sm2 139.3(2) . . ?
C87 O12 Sm2 127.0(2) . . ?
C88 C90a H90A 111.5 . . ?
C88 C90a H90B 111.5 . . ?
C88 C1Ab H90C 110.3 . . ?
C88 C1Ab H90D 110.3 . . ?
C88 O12 C87 108.2(3) . . ?
C88 O12 Sm2 124.7(2) . . ?
C89 C90a C88 101.5(6) . . ?
N1 Sm1 Zn1 161.12(6) . . ?
O1 Sm1 N1 83.55(8) . . ?
O1 Sm1 O3 147.53(8) . . ?
O1 Sm1 Zn1 114.84(6) . . ?
O2 Sm1 N1 74.79(9) . . ?
O2 Sm1 O1 83.47(8) . . ?
C89 C1Ab C88 107.3(8) . . ?
O2 Sm1 O3 90.47(8) . . ?
O2 Sm1 O4 148.47(9) . . ?
O2 Sm1 O5 102.68(9) . . ?
O2 Sm1 O6 98.79(9) . . ?
O2 Sm1 Zn1 101.98(6) . . ?
O3 Sm1 N1 64.11(8) . . ?
O3 Sm1 Zn1 97.63(5) . . ?
O4 Sm1 N1 76.58(8) . . ?
O4 Sm1 O1 80.46(8) . . ?
O4 Sm1 O3 88.76(8) . . ?
O4 Sm1 O5 105.28(9) . . ?
O4 Sm1 O6 105.15(9) . . ?
O4 Sm1 Zn1 109.37(6) . . ?
O5 Sm1 N1 128.25(8) . . ?
C89 C90a H90A 111.5 . . ?
C89 C90a H90B 111.5 . . ?
C89 C1Ab H90C 110.3 . . ?
C89 C1Ab H90D 110.3 . . ?
O5 Sm1 O1 148.19(8) . . ?
O5 Sm1 O3 64.24(8) . . ?
O5 Sm1 O6 67.42(8) . . ?
O5 Sm1 Zn1 33.43(6) . . ?
O6 Sm1 N1 163.73(8) . . ?
O6 Sm1 O1 80.83(8) . . ?
O6 Sm1 O3 131.64(8) . . ?
O6 Sm1 Zn1 34.01(6) . . ?
N2 Sm2 Zn1 162.35(6) . . ?
O7 Sm2 N2 129.04(9) . . ?
O7 Sm2 O8 68.07(8) . . ?
O7 Sm2 O9 64.60(8) . . ?
O7 Sm2 O12 147.87(9) . . ?
O7 Sm2 Zn1 33.65(6) . . ?
O8 Sm2 N2 162.69(9) . . ?
O8 Sm2 O9 132.66(8) . . ?
O8 Sm2 O12 79.91(8) . . ?
O8 Sm2 Zn1 34.45(6) . . ?
O9 Sm2 N2 64.54(8) . . ?
O9 Sm2 Zn1 98.24(5) . . ?
O10 Sm2 N2 74.13(9) . . ?
O10 Sm2 O7 104.19(9) . . ?
O10 Sm2 O8 106.41(9) . . ?
O10 Sm2 O9 84.83(9) . . ?
O10 Sm2 O11 147.99(9) . . ?
O10 Sm2 O12 81.83(9) . . ?
O10 Sm2 Zn1 109.66(6) . . ?
O11 Sm2 N2 75.70(9) . . ?
O11 Sm2 O7 102.94(9) . . ?
O11 Sm2 O8 99.25(9) . . ?
O11 Sm2 O9 91.75(9) . . ?
O11 Sm2 O12 84.22(9) . . ?
O11 Sm2 Zn1 102.33(6) . . ?
O12 Sm2 N2 83.09(9) . . ?
O12 Sm2 O9 147.29(8) . . ?
O12 Sm2 Zn1 114.35(6) . . ?
O5 Zn1 O6 84.20(10) . . ?
O5 Zn1 O7 136.07(11) . . ?
O5 Zn1 O8 111.74(10) . . ?
O5 Zn1 Sm1 41.79(7) . . ?
O5 Zn1 Sm2 136.36(7) . . ?
O6 Zn1 O8 134.63(10) . . ?
O6 Zn1 Sm1 42.45(7) . . ?
O6 Zn1 Sm2 139.44(7) . . ?
O7 Zn1 O6 113.45(10) . . ?
O7 Zn1 O8 84.81(10) . . ?
O7 Zn1 Sm1 137.77(7) . . ?
O7 Zn1 Sm2 42.01(7) . . ?
O8 Zn1 Sm1 137.41(7) . . ?
O8 Zn1 Sm2 42.84(7) . . ?
Sm2 Zn1 Sm1 177.891(14) . . ?
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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.483(7) . ?
C90a H90A 0.9900 . ?
C90a H90B 0.9900 . ?
C1Ab H90C 0.9900 . ?
C1Ab H90D 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.453(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.598(8) . ?
C4 C42 1.545(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C8 1.529(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C8 1.526(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.544(6) . ?
C8 C44 1.543(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C11 1.512(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C11 1.539(5) . ?
C11 C12 1.543(5) . ?
C11 C37 1.538(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C16 1.537(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C16 1.537(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.538(5) . ?
C16 C35 1.535(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C20 1.525(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C20 1.540(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.546(6) . ?
C20 C66 1.545(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C24 1.539(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C24 1.526(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.538(7) . ?
C24 C64 1.540(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.537(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.540(6) . ?
C27 C28 1.533(6) . ?
C27 C58 1.535(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C32 1.535(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C32 1.519(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.518(6) . ?
C32 C60 1.535(5) . ?
C33 C34 1.404(5) . ?
C33 C38 1.393(5) . ?
C33 C71 1.505(5) . ?
C34 C35 1.424(5) . ?
C34 O2 1.329(4) . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(5) . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.413(5) . ?
C39 C44 1.403(5) . ?
C39 O4 1.333(4) . ?
C40 C41 1.396(5) . ?
C40 C72 1.484(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(6) . ?
C42 C43 1.383(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.404(5) . ?
C45 C46 1.385(5) . ?
C45 C50 1.393(5) . ?
C45 C73 1.512(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.373(6) . ?
C51 C56 1.387(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(5) . ?
C56 C74 1.512(5) . ?
C57 C58 1.413(5) . ?
C57 C62 1.407(5) . ?
C57 O10 1.333(4) . ?
C58 C59 1.394(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(5) . ?
C60 C61 1.381(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.403(5) . ?
C62 C69 1.497(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(5) . ?
C63 C68 1.391(5) . ?
C64 C65 1.398(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(5) . ?
C66 C67 1.409(5) . ?
C67 C68 1.408(5) . ?
C67 O11 1.334(4) . ?
C68 C70 1.504(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 N2 1.500(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 N2 1.491(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 N1 1.495(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 N1 1.493(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 O6 1.402(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 O8 1.413(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.505(5) . ?
C75 N1 1.479(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 O3 1.435(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.505(5) . ?
C77 O3 1.440(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 O5 1.415(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.494(5) . ?
C79 O7 1.402(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 O9 1.440(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.502(5) . ?
C81 O9 1.434(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 N2 1.482(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.482(6) . ?
C83 O1 1.447(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.514(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.499(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 O1 1.438(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C89 1.504(6) . ?
C87 O12 1.443(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H88C 0.9900 . ?
C88 H88D 0.9900 . ?
C88 C90 1.573(9) . ?
C88 C1A 1.475(14) . ?
C88 O12 1.442(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 H89C 0.9900 . ?
C89 H89D 0.9900 . ?
C89 C90 1.484(10) . ?
C89 C1A 1.464(16) . ?
N1 Sm1 2.675(3) . ?
N2 Sm2 2.691(3) . ?
O1 Sm1 2.538(2) . ?
O2 Sm1 2.197(2) . ?
O3 Sm1 2.563(2) . ?
O4 Sm1 2.216(2) . ?
O5 Sm1 2.335(2) . ?
O5 Zn1 1.931(2) . ?
O6 Sm1 2.353(2) . ?
O6 Zn1 1.950(2) . ?
O7 Sm2 2.334(2) . ?
O7 Zn1 1.932(2) . ?
O8 Sm2 2.355(2) . ?
O8 Zn1 1.959(2) . ?
O9 Sm2 2.563(2) . ?
O10 Sm2 2.192(2) . ?
O11 Sm2 2.203(2) . ?
O12 Sm2 2.536(3) . ?
Sm1 Zn1 3.3888(4) . ?
Sm2 Zn1 3.3784(4) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.499 0.000 0.500 1431.0 319.1 '4 THF'
