#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:13:28 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706072.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_7706072
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 Y2 Zn, 4[C4H8O]'
_chemical_formula_sum            'C106 H166 N2 O16 Y2 Zn'
_chemical_formula_weight         1967.59
_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                96.829(4)
_cell_angle_beta                 97.583(4)
_cell_angle_gamma                111.939(4)
_cell_formula_units_Z            2
_cell_length_a                   15.3715(19)
_cell_length_b                   18.856(2)
_cell_length_c                   19.968(3)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.21
_cell_volume                     5231.7(12)
_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      119.99
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            184194
_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         26.372
_diffrn_reflns_theta_min         2.208
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_type   multi-scan
_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    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7496
_exptl_transmission_factor_min   0.6055
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         21369
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0514
_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)+(0.0695P)²+0.9569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14085
_reflns_number_total             21369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03772a2.cif
_cod_data_source_block           mo_b180103c2_0m
_cod_depositor_comments
'Adding full bibliography for 7706065--7706075.cif.'
_cod_original_cell_volume        5231.6(12)
_cod_database_code               7706072
_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   0.769
_shelx_estimated_absorpt_t_min   0.681
_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
 C87-C1D
 1.4 with sigma of 0.02
 C87-C89
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C80 \\sim C81 \\sim C87 \\sim C88 \\sim
C89 \\sim C1B \\sim C1C \\sim C1D: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C1B)=Sof(C1C)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1D)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=1-FVAR(1)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(1)
 Sof(H79C)=Sof(H79D)=Sof(C1A)=Sof(H80C)=Sof(H80D)=Sof(H81C)=Sof(H81D)=1-FVAR(2)
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H81A)=Sof(H81B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C79(H79A,H79B), C79(H79C,H79D), C80(H80A,H80B), C1A(H80C,H80D), C81(H81A,
 H81B), C81(H81C,H81D), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C86(H86A,H86B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C20(H20), C22(H22),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35), C37(H37)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C1C(H1BA,H1BB,H1BC), C1D(H1CA,H1CB,
 H1CC)
;
_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 0.1665(3) 0.8637(2) 0.05389(18) 0.0353(9) Uani 1 1 d . . . . .
H1 H 0.100643 0.853758 0.041533 0.042 Uiso 1 1 calc R . . . .
C2 C 0.1907(2) 0.8091(2) 0.08437(17) 0.0307(8) Uani 1 1 d . . . . .
C3 C 0.2880(3) 0.8234(2) 0.10223(18) 0.0307(8) Uani 1 1 d . . . . .
C4 C 0.3566(3) 0.8906(2) 0.08762(18) 0.0321(8) Uani 1 1 d . . . . .
C5 C 0.3284(3) 0.9439(2) 0.05754(17) 0.0347(9) Uani 1 1 d . . . . .
H5 H 0.376027 0.989289 0.048699 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2334(3) 0.9326(2) 0.04026(18) 0.0342(9) Uani 1 1 d . . . . .
C7 C 0.6577(2) 0.86724(19) 0.26841(18) 0.0287(8) Uani 1 1 d . . . . .
C8 C 0.7232(2) 0.8771(2) 0.32858(19) 0.0346(9) Uani 1 1 d . . . . .
C9 C 0.8022(3) 0.9474(2) 0.34984(19) 0.0390(9) Uani 1 1 d . . . . .
H9 H 0.846139 0.953278 0.390396 0.047 Uiso 1 1 calc R . . . .
C10 C 0.8203(3) 1.0098(2) 0.3147(2) 0.0420(10) Uani 1 1 d . . . . .
C11 C 0.7545(3) 0.9982(2) 0.2551(2) 0.0404(10) Uani 1 1 d . . . . .
H11 H 0.764224 1.039176 0.229706 0.049 Uiso 1 1 calc R . . . .
C12 C 0.6755(2) 0.9292(2) 0.23157(17) 0.0299(8) Uani 1 1 d . . . . .
C13 C 0.2064(2) 0.29889(19) 0.30033(18) 0.0275(8) Uani 1 1 d . . . . .
C14 C 0.2138(2) 0.2573(2) 0.23931(19) 0.0320(8) Uani 1 1 d . . . . .
C15 C 0.2274(3) 0.1888(2) 0.2432(2) 0.0438(10) Uani 1 1 d . . . . .
H15 H 0.234145 0.161252 0.202580 0.053 Uiso 1 1 calc R . . . .
C16 C 0.2317(3) 0.1581(2) 0.3036(2) 0.0510(12) Uani 1 1 d . . . . .
C17 C 0.2172(3) 0.1969(2) 0.3609(2) 0.0454(11) Uani 1 1 d . . . . .
H17 H 0.216875 0.176552 0.402181 0.054 Uiso 1 1 calc R . . . .
C18 C 0.2027(2) 0.26591(19) 0.35984(19) 0.0319(8) Uani 1 1 d . . . . .
C19 C 0.2534(2) 0.4750(2) 0.56432(16) 0.0269(8) Uani 1 1 d . . . . .
C20 C 0.2712(2) 0.4742(2) 0.63505(17) 0.0299(8) Uani 1 1 d . . . . .
H20 H 0.251642 0.425728 0.650162 0.036 Uiso 1 1 calc R . . . .
C21 C 0.3161(2) 0.5418(2) 0.68310(17) 0.0316(8) Uani 1 1 d . . . . .
C22 C 0.3432(2) 0.6113(2) 0.65817(18) 0.0340(9) Uani 1 1 d . . . . .
H22 H 0.374674 0.658497 0.690492 0.041 Uiso 1 1 calc R . . . .
C23 C 0.3268(2) 0.6159(2) 0.58855(17) 0.0291(8) Uani 1 1 d . . . . .
C24 C 0.2824(2) 0.5449(2) 0.54034(16) 0.0256(8) Uani 1 1 d . . . . .
C25 C -0.0810(3) 0.5167(2) 0.1512(2) 0.0418(10) Uani 1 1 d . . . . .
H25 H -0.136083 0.527985 0.140843 0.050 Uiso 1 1 calc R . . . .
C26 C -0.0653(3) 0.4650(2) 0.1051(2) 0.0414(10) Uani 1 1 d . . . . .
H26 H -0.109729 0.440043 0.063281 0.050 Uiso 1 1 calc R . . . .
C27 C 0.0148(3) 0.4491(2) 0.1195(2) 0.0422(10) Uani 1 1 d . . . . .
H27 H 0.025772 0.413264 0.087534 0.051 Uiso 1 1 calc R . . . .
C28 C 0.0799(3) 0.4857(2) 0.18089(19) 0.0361(9) Uani 1 1 d . . . . .
H28 H 0.135414 0.474855 0.190505 0.043 Uiso 1 1 calc R . . . .
C29 C 0.0646(2) 0.5375(2) 0.22788(18) 0.0289(8) Uani 1 1 d . . . . .
C30 C -0.0171(2) 0.5527(2) 0.2126(2) 0.0370(9) Uani 1 1 d . . . . .
H30 H -0.029065 0.587899 0.244572 0.044 Uiso 1 1 calc R . . . .
C31 C 0.1346(2) 0.5795(2) 0.29457(18) 0.0320(8) Uani 1 1 d . . . . .
H31A H 0.160964 0.635966 0.294106 0.038 Uiso 1 1 calc R . . . .
H31B H 0.099664 0.570972 0.333099 0.038 Uiso 1 1 calc R . . . .
C32 C 0.2169(3) 0.4751(2) 0.0184(2) 0.0419(10) Uani 1 1 d . . . . .
H32 H 0.152653 0.468859 0.003938 0.050 Uiso 1 1 calc R . . . .
C33 C 0.2567(3) 0.4362(2) -0.0223(2) 0.0458(10) Uani 1 1 d . . . . .
H33 H 0.219748 0.402187 -0.063985 0.055 Uiso 1 1 calc R . . . .
C34 C 0.3501(3) 0.4470(2) -0.0018(2) 0.0458(10) Uani 1 1 d . . . . .
H34 H 0.378874 0.421692 -0.030151 0.055 Uiso 1 1 calc R . . . .
C35 C 0.4027(3) 0.4948(2) 0.05982(19) 0.0343(9) Uani 1 1 d . . . . .
H35 H 0.467175 0.501300 0.073805 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3631(2) 0.53326(19) 0.10142(18) 0.0285(8) Uani 1 1 d . . . . .
C37 C 0.2688(3) 0.5228(2) 0.07966(19) 0.0349(9) Uani 1 1 d . . . . .
H37 H 0.239999 0.548745 0.107316 0.042 Uiso 1 1 calc R . . . .
C38 C 0.4192(2) 0.5800(2) 0.17118(18) 0.0304(8) Uani 1 1 d . . . . .
H38A H 0.418084 0.543727 0.203368 0.036 Uiso 1 1 calc R . . . .
H38B H 0.486548 0.608148 0.167326 0.036 Uiso 1 1 calc R . . . .
C39 C 0.4609(2) 0.9029(2) 0.09833(18) 0.0341(9) Uani 1 1 d . . . . .
H39A H 0.466835 0.861150 0.066666 0.041 Uiso 1 1 calc R . . . .
H39B H 0.496817 0.952793 0.084453 0.041 Uiso 1 1 calc R . . . .
C40 C 0.6095(2) 0.9201(2) 0.16488(17) 0.0328(8) Uani 1 1 d . . . . .
H40A H 0.635663 0.968289 0.145848 0.039 Uiso 1 1 calc R . . . .
H40B H 0.610437 0.877065 0.131769 0.039 Uiso 1 1 calc R . . . .
C41 C 0.1756(2) 0.3012(2) 0.42041(18) 0.0319(8) Uani 1 1 d . . . . .
H41A H 0.113118 0.303612 0.404542 0.038 Uiso 1 1 calc R . . . .
H41B H 0.165689 0.265112 0.453518 0.038 Uiso 1 1 calc R . . . .
C42 C 0.1974(2) 0.3986(2) 0.51575(16) 0.0287(8) Uani 1 1 d . . . . .
H42A H 0.184841 0.356431 0.542894 0.034 Uiso 1 1 calc R . . . .
H42B H 0.134757 0.398408 0.495836 0.034 Uiso 1 1 calc R . . . .
C43 C 0.3360(2) 0.3801(2) 0.48706(17) 0.0299(8) Uani 1 1 d . . . . .
H43A H 0.326132 0.329508 0.501286 0.036 Uiso 1 1 calc R . . . .
H43B H 0.366193 0.421247 0.528513 0.036 Uiso 1 1 calc R . . . .
C44 C 0.4025(2) 0.39349(19) 0.43655(17) 0.0289(8) Uani 1 1 d . . . . .
H44A H 0.467471 0.401713 0.459569 0.035 Uiso 1 1 calc R . . . .
H44B H 0.379370 0.348066 0.398653 0.035 Uiso 1 1 calc R . . . .
C45 C 0.4668(2) 0.4812(2) 0.36226(18) 0.0308(8) Uani 1 1 d . . . . .
H45A H 0.440185 0.443078 0.318612 0.037 Uiso 1 1 calc R . . . .
H45B H 0.530477 0.482760 0.381230 0.037 Uiso 1 1 calc R . . . .
C46 C 0.4736(2) 0.5602(2) 0.35102(19) 0.0317(8) Uani 1 1 d . . . . .
H46A H 0.509239 0.599393 0.393068 0.038 Uiso 1 1 calc R . . . .
H46B H 0.507681 0.575150 0.312872 0.038 Uiso 1 1 calc R . . . .
C47 C 0.3539(3) 0.7798(2) 0.34802(19) 0.0384(9) Uani 1 1 d . . . . .
H47A H 0.410520 0.795285 0.385134 0.046 Uiso 1 1 calc R . . . .
H47B H 0.296138 0.753210 0.366810 0.046 Uiso 1 1 calc R . . . .
C48 C 0.3492(3) 0.8487(2) 0.3239(2) 0.0423(10) Uani 1 1 d . . . . .
H48A H 0.285156 0.835854 0.296207 0.051 Uiso 1 1 calc R . . . .
H48B H 0.361053 0.890222 0.363460 0.051 Uiso 1 1 calc R . . . .
C49 C 0.4208(3) 0.9401(2) 0.2532(2) 0.0448(10) Uani 1 1 d . . . . .
H49A H 0.424848 0.982332 0.289606 0.054 Uiso 1 1 calc R . . . .
H49B H 0.360853 0.925154 0.219394 0.054 Uiso 1 1 calc R . . . .
C50 C 0.5042(3) 0.9670(2) 0.21888(19) 0.0359(9) Uani 1 1 d . . . . .
H50A H 0.501304 1.009051 0.194548 0.043 Uiso 1 1 calc R . . . .
H50B H 0.563522 0.988967 0.254296 0.043 Uiso 1 1 calc R . . . .
C51 C 0.8701(4) 1.1514(3) 0.3591(3) 0.0866(18) Uani 1 1 d . U . . .
H51A H 0.832968 1.158119 0.318297 0.130 Uiso 1 1 calc GR . . . .
H51B H 0.924939 1.200381 0.378514 0.130 Uiso 1 1 calc GR . . . .
H51C H 0.829608 1.136726 0.393368 0.130 Uiso 1 1 calc GR . . . .
C52 C 0.9056(3) 1.0874(3) 0.3390(2) 0.0597(13) Uani 1 1 d . U . . .
C53 C 0.9723(4) 1.0847(3) 0.4029(3) 0.0869(19) Uani 1 1 d . U . . .
H53A H 0.935194 1.067407 0.438433 0.130 Uiso 1 1 calc GR . . . .
H53B H 1.022372 1.136747 0.420540 0.130 Uiso 1 1 calc GR . . . .
H53C H 1.001754 1.048367 0.390069 0.130 Uiso 1 1 calc GR . . . .
C54 C 0.9615(3) 1.1075(3) 0.2808(2) 0.0740(16) Uani 1 1 d . U . . .
H54A H 0.979077 1.064476 0.264669 0.111 Uiso 1 1 calc GR . . . .
H54B H 1.019461 1.154848 0.297882 0.111 Uiso 1 1 calc GR . . . .
H54C H 0.921579 1.116060 0.242708 0.111 Uiso 1 1 calc GR . . . .
C55 C 0.7877(3) 0.8344(3) 0.4345(2) 0.0569(13) Uani 1 1 d . . . . .
H55A H 0.848083 0.841945 0.419317 0.085 Uiso 1 1 calc GR . . . .
H55B H 0.772756 0.793139 0.461917 0.085 Uiso 1 1 calc GR . . . .
H55C H 0.793444 0.882938 0.462413 0.085 Uiso 1 1 calc GR . . . .
C56 C 0.7025(3) 0.7374(2) 0.3274(2) 0.0511(12) Uani 1 1 d . . . . .
H56A H 0.650576 0.720415 0.287297 0.077 Uiso 1 1 calc GR . . . .
H56B H 0.691189 0.696402 0.355089 0.077 Uiso 1 1 calc GR . . . .
H56C H 0.763402 0.748042 0.312069 0.077 Uiso 1 1 calc GR . . . .
C57 C 0.6142(3) 0.7941(2) 0.3977(2) 0.0476(11) Uani 1 1 d . . . . .
H57A H 0.617461 0.841536 0.426040 0.071 Uiso 1 1 calc GR . . . .
H57B H 0.605643 0.753464 0.425543 0.071 Uiso 1 1 calc GR . . . .
H57C H 0.560153 0.776518 0.359032 0.071 Uiso 1 1 calc GR . . . .
C58 C 0.7061(3) 0.8110(2) 0.3706(2) 0.0390(9) Uani 1 1 d . . . . .
C59 C 0.2831(3) 1.0652(3) 0.0082(3) 0.0653(14) Uani 1 1 d . . . . .
H59A H 0.313465 1.089127 0.056200 0.098 Uiso 1 1 calc GR . . . .
H59B H 0.258977 1.100014 -0.013340 0.098 Uiso 1 1 calc GR . . . .
H59C H 0.330044 1.056180 -0.016525 0.098 Uiso 1 1 calc GR . . . .
C60 C 0.1268(3) 1.0059(3) 0.0412(2) 0.0562(12) Uani 1 1 d . . . . .
H60A H 0.069520 0.958069 0.036408 0.084 Uiso 1 1 calc GR . . . .
H60B H 0.109592 1.044242 0.019912 0.084 Uiso 1 1 calc GR . . . .
H60C H 0.154063 1.026842 0.090060 0.084 Uiso 1 1 calc GR . . . .
C61 C 0.1560(4) 0.9501(3) -0.0697(2) 0.0772(17) Uani 1 1 d . . . . .
H61A H 0.204335 0.940939 -0.092745 0.116 Uiso 1 1 calc GR . . . .
H61B H 0.133071 0.984795 -0.092548 0.116 Uiso 1 1 calc GR . . . .
H61C H 0.102359 0.900494 -0.072087 0.116 Uiso 1 1 calc GR . . . .
C62 C 0.2002(3) 0.9879(2) 0.00571(19) 0.0402(10) Uani 1 1 d . . . . .
C63 C 0.1139(3) 0.7367(2) 0.09882(19) 0.0352(9) Uani 1 1 d . . . . .
C64 C 0.1231(3) 0.7410(2) 0.1772(2) 0.0442(10) Uani 1 1 d . . . . .
H64A H 0.185295 0.741388 0.196636 0.066 Uiso 1 1 calc GR . . . .
H64B H 0.072021 0.695687 0.186773 0.066 Uiso 1 1 calc GR . . . .
H64C H 0.117860 0.788645 0.197980 0.066 Uiso 1 1 calc GR . . . .
C65 C 0.0123(3) 0.7284(2) 0.0703(2) 0.0521(12) Uani 1 1 d . . . . .
H65A H 0.003085 0.774759 0.089719 0.078 Uiso 1 1 calc GR . . . .
H65B H -0.034036 0.682336 0.082880 0.078 Uiso 1 1 calc GR . . . .
H65C H 0.002755 0.722759 0.020160 0.078 Uiso 1 1 calc GR . . . .
C66 C 0.1235(3) 0.6632(2) 0.0660(2) 0.0455(10) Uani 1 1 d . . . . .
H66A H 0.115448 0.659889 0.016069 0.068 Uiso 1 1 calc GR . . . .
H66B H 0.074383 0.617411 0.076716 0.068 Uiso 1 1 calc GR . . . .
H66C H 0.186934 0.665051 0.084186 0.068 Uiso 1 1 calc GR . . . .
C67 C 0.3531(3) 0.6948(2) 0.56481(18) 0.0346(9) Uani 1 1 d . . . . .
C68 C 0.4302(3) 0.7067(2) 0.52040(19) 0.0372(9) Uani 1 1 d . . . . .
H68A H 0.488672 0.708100 0.548013 0.056 Uiso 1 1 calc GR . . . .
H68B H 0.443688 0.755811 0.503755 0.056 Uiso 1 1 calc GR . . . .
H68C H 0.407274 0.663576 0.481136 0.056 Uiso 1 1 calc GR . . . .
C69 C 0.2649(3) 0.6990(2) 0.5232(2) 0.0448(10) Uani 1 1 d . . . . .
H69A H 0.240757 0.658534 0.481756 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.282012 0.750187 0.509938 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.215297 0.690866 0.551071 0.067 Uiso 1 1 calc GR . . . .
C70 C 0.3921(3) 0.7631(2) 0.6252(2) 0.0573(12) Uani 1 1 d . . . . .
H70A H 0.345971 0.755808 0.655931 0.086 Uiso 1 1 calc GR . . . .
H70B H 0.402768 0.811635 0.607972 0.086 Uiso 1 1 calc GR . . . .
H70C H 0.452707 0.765704 0.650528 0.086 Uiso 1 1 calc GR . . . .
C71 C 0.2899(3) 0.5924(2) 0.79713(19) 0.0458(10) Uani 1 1 d . . . . .
H71A H 0.319057 0.645969 0.789436 0.069 Uiso 1 1 calc GR . . . .
H71B H 0.300279 0.592045 0.846549 0.069 Uiso 1 1 calc GR . . . .
H71C H 0.221186 0.570948 0.778405 0.069 Uiso 1 1 calc GR . . . .
C72 C 0.2950(3) 0.4620(2) 0.77796(19) 0.0483(11) Uani 1 1 d . . . . .
H72A H 0.226924 0.436586 0.757105 0.072 Uiso 1 1 calc GR . . . .
H72B H 0.302710 0.465759 0.827931 0.072 Uiso 1 1 calc GR . . . .
H72C H 0.328808 0.431299 0.759827 0.072 Uiso 1 1 calc GR . . . .
C73 C 0.4441(3) 0.5796(3) 0.78944(19) 0.0510(12) Uani 1 1 d . . . . .
H73A H 0.474019 0.546450 0.769843 0.077 Uiso 1 1 calc GR . . . .
H73B H 0.455586 0.584829 0.839586 0.077 Uiso 1 1 calc GR . . . .
H73C H 0.471557 0.631088 0.777035 0.077 Uiso 1 1 calc GR . . . .
C74 C 0.3359(3) 0.5427(2) 0.76098(17) 0.0375(9) Uani 1 1 d . . . . .
C75 C 0.2827(3) 0.3650(2) 0.1737(2) 0.0501(11) Uani 1 1 d . . . . .
H75A H 0.281837 0.401985 0.212272 0.075 Uiso 1 1 calc GR . . . .
H75B H 0.271816 0.383232 0.130649 0.075 Uiso 1 1 calc GR . . . .
H75C H 0.344921 0.361047 0.179865 0.075 Uiso 1 1 calc GR . . . .
C76 C 0.1054(3) 0.2891(2) 0.15523(19) 0.0444(10) Uani 1 1 d . . . . .
H76A H 0.055710 0.238049 0.155188 0.067 Uiso 1 1 calc GR . . . .
H76B H 0.096313 0.303415 0.110001 0.067 Uiso 1 1 calc GR . . . .
H76C H 0.101090 0.328027 0.190348 0.067 Uiso 1 1 calc GR . . . .
C77 C 0.2102(4) 0.2297(3) 0.1103(2) 0.0609(13) Uani 1 1 d . . . . .
H77A H 0.272880 0.226575 0.118039 0.091 Uiso 1 1 calc GR . . . .
H77B H 0.201503 0.249233 0.067615 0.091 Uiso 1 1 calc GR . . . .
H77C H 0.159989 0.177946 0.106651 0.091 Uiso 1 1 calc GR . . . .
C78 C 0.2045(3) 0.2857(2) 0.17118(19) 0.0371(9) Uani 1 1 d . . . . .
C79 C 0.4052(3) 0.7002(2) 0.02723(19) 0.0481(11) Uani 1 1 d . . . . .
H79A H 0.385375 0.742157 0.015503 0.058 Uiso 0.722(17) 1 calc R . P A 1
H79B H 0.347453 0.654365 0.029317 0.058 Uiso 0.722(17) 1 calc R . P A 1
H79C H 0.357939 0.724290 0.026523 0.058 Uiso 0.278(17) 1 calc R . P A 2
H79D H 0.370922 0.642858 0.017210 0.058 Uiso 0.278(17) 1 calc R . P A 2
C80 C 0.4561(6) 0.6797(7) -0.0245(3) 0.065(3) Uani 0.722(17) 1 d . U P A 1
H80A H 0.440516 0.696189 -0.068119 0.078 Uiso 0.722(17) 1 calc R . P A 1
H80B H 0.439456 0.622924 -0.033596 0.078 Uiso 0.722(17) 1 calc R . P A 1
C1A C 0.4777(12) 0.7310(14) -0.0290(8) 0.048(6) Uani 0.278(17) 1 d . . P A 2
H80C H 0.453345 0.696211 -0.074540 0.058 Uiso 0.278(17) 1 calc R . P A 2
H80D H 0.488981 0.785025 -0.034469 0.058 Uiso 0.278(17) 1 calc R . P A 2
C81 C 0.5637(4) 0.7249(3) 0.0088(2) 0.0680(14) Uani 1 1 d . U . . .
H81A H 0.604023 0.699999 -0.009821 0.082 Uiso 0.722(17) 1 calc R . P A 1
H81B H 0.587218 0.779864 0.002703 0.082 Uiso 0.722(17) 1 calc R . P A 1
H81C H 0.620652 0.771580 0.007181 0.082 Uiso 0.278(17) 1 calc R . P A 2
H81D H 0.571398 0.678972 -0.014762 0.082 Uiso 0.278(17) 1 calc R . P A 2
C82 C 0.5594(3) 0.7178(2) 0.0828(2) 0.0459(10) Uani 1 1 d . . . . .
H82A H 0.557318 0.666483 0.091075 0.055 Uiso 1 1 calc R . . . .
H82B H 0.615546 0.759110 0.113990 0.055 Uiso 1 1 calc R . . . .
C83 C 0.0336(2) 0.4687(2) 0.42125(19) 0.0355(9) Uani 1 1 d . . . . .
H83A H 0.071745 0.525340 0.434950 0.043 Uiso 1 1 calc R . . . .
H83B H 0.027018 0.445425 0.463176 0.043 Uiso 1 1 calc R . . . .
C84 C -0.0638(3) 0.4528(2) 0.3796(2) 0.0449(10) Uani 1 1 d . . . . .
H84A H -0.060567 0.492687 0.350881 0.054 Uiso 1 1 calc R . . . .
H84B H -0.110854 0.450546 0.409636 0.054 Uiso 1 1 calc R . . . .
C85 C -0.0882(3) 0.3739(3) 0.3359(3) 0.0605(13) Uani 1 1 d . . . . .
H85A H -0.116689 0.331516 0.361262 0.073 Uiso 1 1 calc R . . . .
H85B H -0.133633 0.365909 0.292871 0.073 Uiso 1 1 calc R . . . .
C86 C 0.0045(2) 0.3765(2) 0.32113(18) 0.0311(8) Uani 1 1 d . . . . .
H86A H 0.006951 0.324626 0.319603 0.037 Uiso 1 1 calc R . . . .
H86B H 0.013708 0.392455 0.276234 0.037 Uiso 1 1 calc R . . . .
C87 C 0.2487(4) 0.0821(3) 0.3065(3) 0.0813(17) Uani 1 1 d D U . . .
C88 C 0.2354(8) 0.0349(6) 0.2427(5) 0.070(3) Uani 0.619(7) 1 d . U P B 1
H88A H 0.171624 0.023004 0.216334 0.105 Uiso 0.619(7) 1 calc GR . P B 1
H88B H 0.241408 -0.013606 0.250350 0.105 Uiso 0.619(7) 1 calc GR . P B 1
H88C H 0.283866 0.062395 0.217130 0.105 Uiso 0.619(7) 1 calc GR . P B 1
C89 C 0.1671(6) 0.0261(4) 0.3477(5) 0.070(2) Uani 0.619(7) 1 d D U P B 1
H89A H 0.171916 0.055580 0.392821 0.105 Uiso 0.619(7) 1 calc GR . P B 1
H89B H 0.179222 -0.020472 0.353511 0.105 Uiso 0.619(7) 1 calc GR . P B 1
H89C H 0.102879 0.010718 0.320506 0.105 Uiso 0.619(7) 1 calc GR . P B 1
C90 C 0.3402(6) 0.1012(6) 0.3607(6) 0.050(3) Uani 0.619(7) 1 d . . P B 1
H90A H 0.395519 0.137848 0.346041 0.074 Uiso 0.619(7) 1 calc GR . P B 1
H90B H 0.349738 0.053241 0.365092 0.074 Uiso 0.619(7) 1 calc GR . P B 1
H90C H 0.333225 0.124484 0.405130 0.074 Uiso 0.619(7) 1 calc GR . P B 1
C1B C 0.3007(15) 0.0790(13) 0.3633(13) 0.075(4) Uani 0.381(7) 1 d . U P B 2
C1C C 0.1748(13) 0.0192(8) 0.2584(9) 0.079(4) Uani 0.381(7) 1 d . U P B 2
H1BA H 0.116399 0.001586 0.277503 0.119 Uiso 0.381(7) 1 calc GR . P B 2
H1BB H 0.195188 -0.023836 0.249385 0.119 Uiso 0.381(7) 1 calc GR . P B 2
H1BC H 0.162315 0.036994 0.215336 0.119 Uiso 0.381(7) 1 calc GR . P B 2
C1D C 0.3350(10) 0.0955(8) 0.2527(7) 0.077(4) Uani 0.381(7) 1 d D U P B 2
H1CA H 0.306450 0.096624 0.206192 0.116 Uiso 0.381(7) 1 calc GR . P B 2
H1CB H 0.356311 0.052478 0.251206 0.116 Uiso 0.381(7) 1 calc GR . P B 2
H1CC H 0.389910 0.144738 0.271114 0.116 Uiso 0.381(7) 1 calc GR . P B 2
N1 N 0.50871(19) 0.90449(16) 0.16938(13) 0.0270(6) Uani 1 1 d . . . . .
N2 N 0.24186(18) 0.37998(15) 0.45864(13) 0.0245(6) Uani 1 1 d . . . . .
O1 O 0.31810(16) 0.77580(13) 0.13471(12) 0.0319(6) Uani 1 1 d . . . . .
O2 O 0.42139(17) 0.87452(13) 0.28247(12) 0.0323(6) Uani 1 1 d . . . . .
O3 O 0.57929(16) 0.80219(13) 0.24459(12) 0.0311(6) Uani 1 1 d . . . . .
O4 O 0.47209(17) 0.72625(14) 0.09325(12) 0.0344(6) Uani 1 1 d . . . . .
O5 O 0.38445(16) 0.63462(13) 0.19934(11) 0.0278(5) Uani 1 1 d . . . . .
O6 O 0.36000(16) 0.72887(13) 0.29309(11) 0.0312(6) Uani 1 1 d . . . . .
O7 O 0.21058(15) 0.55581(13) 0.30674(11) 0.0267(5) Uani 1 1 d . . . . .
O8 O 0.37920(15) 0.55647(13) 0.33474(11) 0.0276(5) Uani 1 1 d . . . . .
O9 O 0.20064(15) 0.36849(12) 0.30374(11) 0.0252(5) Uani 1 1 d . . . . .
O10 O 0.40361(15) 0.46078(13) 0.41076(11) 0.0265(5) Uani 1 1 d . . . . .
O11 O 0.26638(15) 0.54406(13) 0.47306(11) 0.0278(5) Uani 1 1 d . . . . .
O12 O 0.07846(14) 0.43301(13) 0.37626(11) 0.0261(5) Uani 1 1 d . . . . .
Y1 Y 0.43061(2) 0.76587(2) 0.20256(2) 0.02488(9) Uani 1 1 d . . . . .
Y2 Y 0.25127(2) 0.47789(2) 0.37412(2) 0.02173(9) Uani 1 1 d . . . . .
Zn1 Zn 0.33205(3) 0.61913(2) 0.28333(2) 0.02599(10) 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'
Y Y -2.7962 3.5667 '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
C2 C1 H1 117.9 . . ?
C2 C1 C6 124.2(3) . . ?
C6 C1 H1 117.9 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 C63 121.0(3) . . ?
C3 C2 C63 120.9(3) . . ?
C4 C3 C2 119.2(3) . . ?
O1 C3 C2 122.2(3) . . ?
O1 C3 C4 118.7(3) . . ?
C3 C4 C39 120.5(3) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 C39 118.9(3) . . ?
H80Aa C80a H80B 108.9 . . ?
H80Cb C1Ab H80D 109.8 . . ?
H88Aa C88a H88B 109.5 . . ?
H88Ba C88a H88C 109.5 . . ?
H88Aa C88a H88C 109.5 . . ?
H89Aa C89a H89B 109.5 . . ?
H89Aa C89a H89C 109.5 . . ?
H89Ba C89a H89C 109.5 . . ?
H90Aa C90a H90B 109.5 . . ?
H90Ba C90a H90C 109.5 . . ?
H90Aa C90a H90C 109.5 . . ?
H1BAb C1Cb H1BB 109.5 . . ?
H1BAb C1Cb H1BC 109.5 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C62 120.4(3) . . ?
C5 C6 C1 116.0(3) . . ?
C5 C6 C62 123.5(3) . . ?
H1BBb C1Cb H1BC 109.5 . . ?
H1CAb C1Db H1CB 109.5 . . ?
H1CBb C1Db H1CC 109.5 . . ?
H1CAb C1Db H1CC 109.5 . . ?
C80a C79 H79A 110.4 . . ?
H79Aa C79 H79B 108.6 . . ?
C8 C7 C12 118.4(3) . . ?
O3 C7 C8 123.1(3) . . ?
O3 C7 C12 118.5(3) . . ?
C7 C8 C58 120.1(3) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 C58 121.0(3) . . ?
C80a C79 H79B 110.4 . . ?
C1Ab C79 H79C 111.2 . . ?
C1Ab C79 H79D 111.2 . . ?
H79Cb C79 H79D 109.1 . . ?
C80a C81 H81A 111.8 . . ?
C80a C81 H81B 111.8 . . ?
H81Aa C81 H81B 109.5 . . ?
C8 C9 H9 118.3 . . ?
C8 C9 C10 123.5(3) . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C52 123.4(3) . . ?
C11 C10 C9 116.3(3) . . ?
C11 C10 C52 120.3(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C40 120.4(3) . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 C40 119.0(3) . . ?
C18 C13 C14 119.2(3) . . ?
O9 C13 C14 122.7(3) . . ?
O9 C13 C18 118.1(3) . . ?
C1Ab C81 H81C 108.9 . . ?
H81Cb C81 H81D 107.7 . . ?
C1Ab C81 H81D 108.9 . . ?
C1Ab C81 C82 113.4(7) . . ?
C1Bb C87 C16 117.3(11) . . ?
C88a C87 C16 116.0(5) . . ?
C1Cb C87 C16 109.4(7) . . ?
C90a C87 C16 108.5(5) . . ?
C88a C87 C89 104.8(6) . . ?
C90a C87 C89 98.9(6) . . ?
C88a C87 C90 118.9(7) . . ?
C1Bb C87 C1C 128.4(12) . . ?
C1Bb C87 C1D 98.5(12) . . ?
C1Cb C87 C1D 94.4(10) . . ?
C13 C14 C78 120.9(3) . . ?
C15 C14 C13 117.6(3) . . ?
C15 C14 C78 121.6(3) . . ?
C14 C15 H15 118.0 . . ?
C14 C15 C16 124.0(4) . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C87 122.6(4) . . ?
C17 C16 C15 116.9(4) . . ?
C17 C16 C87 120.5(4) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C41 119.6(3) . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 C41 119.8(3) . . ?
C20 C19 C42 118.4(3) . . ?
C24 C19 C20 120.5(3) . . ?
C24 C19 C42 121.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 116.7(3) . . ?
C20 C21 C74 123.0(3) . . ?
C22 C21 C74 120.3(3) . . ?
C21 C22 H22 117.9 . . ?
C21 C22 C23 124.1(3) . . ?
C23 C22 H22 117.9 . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 C67 121.4(3) . . ?
C24 C23 C67 121.0(3) . . ?
C19 C24 C23 119.1(3) . . ?
O11 C24 C19 119.4(3) . . ?
O11 C24 C23 121.5(3) . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C30 120.3(4) . . ?
C30 C25 H25 119.8 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 118.7(3) . . ?
C28 C29 C31 122.1(3) . . ?
C30 C29 C31 119.1(3) . . ?
C25 C30 C29 120.3(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C31 H31A 108.7 . . ?
C29 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O7 C31 C29 114.2(3) . . ?
O7 C31 H31A 108.7 . . ?
O7 C31 H31B 108.7 . . ?
C33 C32 H32 119.5 . . ?
C37 C32 H32 119.5 . . ?
C37 C32 C33 120.9(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 118.2(3) . . ?
C35 C36 C38 120.2(3) . . ?
C37 C36 C38 121.4(3) . . ?
C32 C37 C36 120.4(4) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C36 C38 H38A 108.7 . . ?
C36 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
O5 C38 C36 114.2(3) . . ?
O5 C38 H38A 108.7 . . ?
O5 C38 H38B 108.7 . . ?
C4 C39 H39A 107.9 . . ?
C4 C39 H39B 107.9 . . ?
H39A C39 H39B 107.2 . . ?
N1 C39 C4 117.5(3) . . ?
N1 C39 H39A 107.9 . . ?
N1 C39 H39B 107.9 . . ?
C12 C40 H40A 108.3 . . ?
C12 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
N1 C40 C12 116.1(3) . . ?
N1 C40 H40A 108.3 . . ?
N1 C40 H40B 108.3 . . ?
C18 C41 H41A 107.6 . . ?
C18 C41 H41B 107.6 . . ?
H41A C41 H41B 107.1 . . ?
N2 C41 C18 118.8(3) . . ?
N2 C41 H41A 107.6 . . ?
N2 C41 H41B 107.6 . . ?
C19 C42 H42A 108.1 . . ?
C19 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
N2 C42 C19 116.7(3) . . ?
N2 C42 H42A 108.1 . . ?
N2 C42 H42B 108.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
N2 C43 H43A 109.0 . . ?
N2 C43 H43B 109.0 . . ?
N2 C43 C44 112.9(3) . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
O10 C44 C43 106.6(3) . . ?
O10 C44 H44A 110.4 . . ?
O10 C44 H44B 110.4 . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
O10 C45 H45A 110.8 . . ?
O10 C45 H45B 110.8 . . ?
O10 C45 C46 105.0(3) . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O8 C46 C45 107.6(3) . . ?
O8 C46 H46A 110.2 . . ?
O8 C46 H46B 110.2 . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
O6 C47 H47A 109.8 . . ?
O6 C47 H47B 109.8 . . ?
O6 C47 C48 109.5(3) . . ?
C47 C48 H48A 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.5 . . ?
O2 C48 C47 107.8(3) . . ?
O2 C48 H48A 110.1 . . ?
O2 C48 H48B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
O2 C49 H49A 110.1 . . ?
O2 C49 H49B 110.1 . . ?
O2 C49 C50 108.1(3) . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
N1 C50 C49 113.1(3) . . ?
N1 C50 H50A 109.0 . . ?
N1 C50 H50B 109.0 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C10 C52 C51 109.5(4) . . ?
C10 C52 C53 111.1(3) . . ?
C10 C52 C54 109.7(4) . . ?
C51 C52 C53 107.8(4) . . ?
C51 C52 C54 109.1(4) . . ?
C54 C52 C53 109.7(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C55 H55A 109.5 . . ?
C58 C55 H55B 109.5 . . ?
C58 C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C56 H56A 109.5 . . ?
C58 C56 H56B 109.5 . . ?
C58 C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C8 C58 C55 111.2(3) . . ?
C56 C58 C8 111.1(3) . . ?
C56 C58 C55 107.6(3) . . ?
C57 C58 C8 110.5(3) . . ?
C57 C58 C55 106.5(3) . . ?
C57 C58 C56 109.9(3) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C59 H59A 109.5 . . ?
C62 C59 H59B 109.5 . . ?
C62 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C60 H60A 109.5 . . ?
C62 C60 H60B 109.5 . . ?
C62 C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C6 C62 C59 111.6(3) . . ?
C6 C62 C60 111.0(3) . . ?
C6 C62 C61 108.5(3) . . ?
C59 C62 C60 107.2(4) . . ?
C59 C62 C61 108.6(4) . . ?
C60 C62 C61 109.9(4) . . ?
C2 C63 C64 109.2(3) . . ?
C2 C63 C65 112.9(3) . . ?
C2 C63 C66 110.9(3) . . ?
C65 C63 C64 107.2(3) . . ?
C66 C63 C64 109.9(3) . . ?
C66 C63 C65 106.6(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C23 110.5(3) . . ?
C69 C67 C23 110.3(3) . . ?
C69 C67 C68 109.2(3) . . ?
C69 C67 C70 107.0(3) . . ?
C70 C67 C23 112.2(3) . . ?
C70 C67 C68 107.5(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C71 H71A 109.5 . . ?
C74 C71 H71B 109.5 . . ?
C74 C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C72 H72A 109.5 . . ?
C74 C72 H72B 109.5 . . ?
C74 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C71 C74 C21 108.7(3) . . ?
C72 C74 C21 112.3(3) . . ?
C72 C74 C71 108.4(3) . . ?
C72 C74 C73 109.0(3) . . ?
C73 C74 C21 110.2(3) . . ?
C73 C74 C71 108.2(3) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C78 C75 H75A 109.5 . . ?
C78 C75 H75B 109.5 . . ?
C78 C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C76 H76A 109.5 . . ?
C78 C76 H76B 109.5 . . ?
C78 C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
C14 C78 C76 108.4(3) . . ?
C14 C78 C77 112.4(3) . . ?
C75 C78 C14 111.6(3) . . ?
C75 C78 C76 110.3(3) . . ?
C75 C78 C77 107.2(3) . . ?
C76 C78 C77 106.8(3) . . ?
O4 C79 H79A 110.4 . . ?
O4 C79 H79B 110.4 . . ?
O4 C79 H79C 111.2 . . ?
O4 C79 H79D 111.2 . . ?
O4 C79 C80 106.6(4) . . ?
O4 C79 C1A 102.7(6) . . ?
C82 C81 C80 99.9(4) . . ?
C82 C81 H81A 111.8 . . ?
C82 C81 H81B 111.8 . . ?
C82 C81 H81C 108.9 . . ?
C82 C81 H81D 108.9 . . ?
C81 C82 H82A 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.9 . . ?
O4 C82 C81 104.6(3) . . ?
O4 C82 H82A 110.8 . . ?
O4 C82 H82B 110.8 . . ?
H83A C83 H83B 108.8 . . ?
C84 C83 H83A 110.7 . . ?
C84 C83 H83B 110.7 . . ?
O12 C83 H83A 110.7 . . ?
O12 C83 H83B 110.7 . . ?
O12 C83 C84 105.4(3) . . ?
C83 C84 H84A 111.4 . . ?
C83 C84 H84B 111.4 . . ?
C83 C84 C85 101.7(3) . . ?
H84A C84 H84B 109.3 . . ?
C85 C84 H84A 111.4 . . ?
C85 C84 H84B 111.4 . . ?
C84 C85 H85A 110.9 . . ?
C84 C85 H85B 110.9 . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 C84 104.2(3) . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
C85 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
H86A C86 H86B 108.6 . . ?
O12 C86 C85 107.0(3) . . ?
O12 C86 H86A 110.3 . . ?
O12 C86 H86B 110.3 . . ?
C16 C87 C89 107.5(5) . . ?
C16 C87 C1D 99.4(5) . . ?
C39 N1 Y1 109.29(19) . . ?
C40 N1 C39 105.4(2) . . ?
C40 N1 Y1 108.54(19) . . ?
C50 N1 C39 110.6(3) . . ?
C50 N1 C40 110.0(3) . . ?
C50 N1 Y1 112.71(19) . . ?
C41 N2 Y2 107.27(18) . . ?
C42 N2 C41 106.5(2) . . ?
C42 N2 C43 109.2(2) . . ?
C42 N2 Y2 109.20(19) . . ?
C43 N2 C41 110.8(3) . . ?
C43 N2 Y2 113.60(18) . . ?
C3 O1 Y1 146.4(2) . . ?
C48 O2 Y1 113.5(2) . . ?
C49 O2 C48 112.9(3) . . ?
C49 O2 Y1 116.0(2) . . ?
C7 O3 Y1 140.2(2) . . ?
C79 O4 Y1 123.4(2) . . ?
C82 O4 C79 108.5(3) . . ?
C82 O4 Y1 127.8(2) . . ?
C38 O5 Y1 132.60(19) . . ?
C38 O5 Zn1 118.23(19) . . ?
Zn1 O5 Y1 102.91(9) . . ?
C47 O6 Y1 125.2(2) . . ?
C47 O6 Zn1 129.5(2) . . ?
Zn1 O6 Y1 104.63(10) . . ?
C31 O7 Y2 136.7(2) . . ?
C31 O7 Zn1 117.8(2) . . ?
Zn1 O7 Y2 103.29(9) . . ?
C46 O8 Y2 125.22(19) . . ?
C46 O8 Zn1 129.43(19) . . ?
C79 C80a H80A 110.9 . . ?
C79 C80a H80B 110.9 . . ?
C79 C1Ab H80C 112.2 . . ?
C79 C1Ab H80D 112.2 . . ?
C79 C80a C81 104.2(6) . . ?
C81 C1Ab C79 97.7(12) . . ?
C81 C80a H80A 110.9 . . ?
C81 C80a H80B 110.9 . . ?
C81 C1Ab H80C 112.2 . . ?
C81 C1Ab H80D 112.2 . . ?
Zn1 O8 Y2 105.18(9) . . ?
C13 O9 Y2 139.2(2) . . ?
C44 O10 C45 112.3(2) . . ?
C44 O10 Y2 120.82(18) . . ?
C45 O10 Y2 112.01(17) . . ?
C24 O11 Y2 144.0(2) . . ?
C83 O12 C86 108.6(2) . . ?
C83 O12 Y2 126.93(19) . . ?
C86 O12 Y2 123.13(18) . . ?
C87 C88a H88A 109.5 . . ?
C87 C88a H88B 109.5 . . ?
C87 C88a H88C 109.5 . . ?
C87 C89a H89A 109.5 . . ?
C87 C89a H89B 109.5 . . ?
C87 C89a H89C 109.5 . . ?
N1 Y1 Zn1 164.71(6) . . ?
O1 Y1 N1 75.46(8) . . ?
O1 Y1 O2 85.34(9) . . ?
O1 Y1 O3 150.86(9) . . ?
C87 C90a H90A 109.5 . . ?
C87 C90a H90B 109.5 . . ?
C87 C90a H90C 109.5 . . ?
C87 C1Cb H1BA 109.5 . . ?
C87 C1Cb H1BB 109.5 . . ?
C87 C1Cb H1BC 109.5 . . ?
C87 C1Db H1CA 109.5 . . ?
C87 C1Db H1CB 109.5 . . ?
O1 Y1 O4 81.99(9) . . ?
O1 Y1 O5 104.64(8) . . ?
O1 Y1 O6 102.03(9) . . ?
O1 Y1 Zn1 107.59(6) . . ?
O2 Y1 N1 65.46(8) . . ?
O2 Y1 Zn1 99.56(5) . . ?
O3 Y1 N1 76.74(8) . . ?
O3 Y1 O2 91.01(8) . . ?
O3 Y1 O4 85.34(9) . . ?
C87 C1Db H1CC 109.5 . . ?
O3 Y1 O5 98.49(8) . . ?
O3 Y1 O6 102.68(8) . . ?
O3 Y1 Zn1 101.53(6) . . ?
O4 Y1 N1 81.23(8) . . ?
O4 Y1 O2 146.40(8) . . ?
O4 Y1 Zn1 113.92(6) . . ?
O5 Y1 N1 159.96(8) . . ?
O5 Y1 O2 134.50(8) . . ?
O5 Y1 O4 78.97(8) . . ?
O5 Y1 Zn1 34.95(6) . . ?
O6 Y1 N1 131.00(8) . . ?
O6 Y1 O2 65.56(8) . . ?
O6 Y1 O4 147.68(8) . . ?
O6 Y1 O5 68.94(8) . . ?
O6 Y1 Zn1 34.03(6) . . ?
N2 Y2 Zn1 163.12(6) . . ?
O7 Y2 N2 161.39(8) . . ?
O7 Y2 O10 133.69(7) . . ?
O7 Y2 O12 79.79(7) . . ?
O7 Y2 Zn1 34.69(5) . . ?
O8 Y2 N2 129.89(8) . . ?
O8 Y2 O7 68.39(8) . . ?
O8 Y2 O10 65.31(7) . . ?
O8 Y2 O12 148.16(8) . . ?
O8 Y2 Zn1 33.74(5) . . ?
O9 Y2 N2 78.25(8) . . ?
O9 Y2 O7 102.16(8) . . ?
O9 Y2 O8 104.09(8) . . ?
O9 Y2 O10 88.29(8) . . ?
O9 Y2 O12 80.95(8) . . ?
O9 Y2 Zn1 107.21(6) . . ?
O10 Y2 N2 64.75(7) . . ?
O10 Y2 Zn1 99.04(5) . . ?
O11 Y2 N2 75.64(8) . . ?
O11 Y2 O7 98.73(8) . . ?
O11 Y2 O8 101.99(8) . . ?
O11 Y2 O9 151.15(8) . . ?
O11 Y2 O10 91.52(8) . . ?
O11 Y2 O12 83.43(8) . . ?
O11 Y2 Zn1 101.31(6) . . ?
O12 Y2 N2 81.93(8) . . ?
O12 Y2 O10 146.46(7) . . ?
O12 Y2 Zn1 114.48(5) . . ?
O5 Zn1 Y1 42.13(6) . . ?
O5 Zn1 Y2 138.91(7) . . ?
O6 Zn1 O5 83.41(9) . . ?
O6 Zn1 O7 115.28(9) . . ?
O6 Zn1 Y1 41.34(7) . . ?
O6 Zn1 Y2 137.49(7) . . ?
O7 Zn1 O5 136.68(10) . . ?
O7 Zn1 Y1 142.16(6) . . ?
O7 Zn1 Y2 42.02(6) . . ?
O8 Zn1 O5 112.20(9) . . ?
O8 Zn1 O6 134.55(10) . . ?
O8 Zn1 O7 83.05(9) . . ?
O8 Zn1 Y1 134.77(6) . . ?
O8 Zn1 Y2 41.08(6) . . ?
Y1 Zn1 Y2 175.003(15) . . ?
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 H1 0.9500 . ?
C1 C2 1.393(5) . ?
C1 C6 1.407(5) . ?
C80a H80A 0.9900 . ?
C80a H80B 0.9900 . ?
C1Ab H80C 0.9900 . ?
C1Ab H80D 0.9900 . ?
C1Ab C81 1.484(19) . ?
C80a C81 1.556(10) . ?
C88a H88A 0.9800 . ?
C88a H88B 0.9800 . ?
C88a H88C 0.9800 . ?
C89a H89A 0.9800 . ?
C89a H89B 0.9800 . ?
C89a H89C 0.9800 . ?
C90a H90A 0.9800 . ?
C90a H90B 0.9800 . ?
C90a H90C 0.9800 . ?
C1Cb H1BA 0.9800 . ?
C1Cb H1BB 0.9800 . ?
C1Cb H1BC 0.9800 . ?
C1Db H1CA 0.9800 . ?
C1Db H1CB 0.9800 . ?
C1Db H1CC 0.9800 . ?
C2 C3 1.406(5) . ?
C2 C63 1.523(5) . ?
C3 C4 1.405(5) . ?
C3 O1 1.344(4) . ?
C4 C5 1.399(5) . ?
C4 C39 1.512(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C6 C62 1.516(5) . ?
C7 C8 1.407(5) . ?
C7 C12 1.413(4) . ?
C7 O3 1.337(4) . ?
C8 C9 1.392(5) . ?
C8 C58 1.544(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(5) . ?
C10 C11 1.393(5) . ?
C10 C52 1.525(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 C40 1.514(5) . ?
C13 C14 1.410(5) . ?
C13 C18 1.403(5) . ?
C13 O9 1.343(4) . ?
C14 C15 1.393(5) . ?
C14 C78 1.529(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(6) . ?
C16 C17 1.373(6) . ?
C16 C87 1.555(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(5) . ?
C18 C41 1.493(5) . ?
C19 C20 1.405(4) . ?
C19 C24 1.391(5) . ?
C19 C42 1.508(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C21 C22 1.392(5) . ?
C21 C74 1.542(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(5) . ?
C23 C24 1.422(5) . ?
C23 C67 1.540(5) . ?
C24 O11 1.330(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(5) . ?
C25 C30 1.385(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(5) . ?
C29 C30 1.393(5) . ?
C29 C31 1.514(5) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 O7 1.401(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C32 C37 1.373(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 C37 1.389(5) . ?
C36 C38 1.511(5) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O5 1.419(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 N1 1.501(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 N1 1.483(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 N2 1.490(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 N2 1.477(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.505(5) . ?
C43 N2 1.482(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O10 1.420(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.500(5) . ?
C45 O10 1.444(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 O8 1.418(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.462(5) . ?
C47 O6 1.406(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 O2 1.444(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.483(5) . ?
C49 O2 1.432(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 N1 1.474(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.534(7) . ?
C52 C53 1.547(6) . ?
C52 C54 1.535(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C58 1.557(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C58 1.522(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.516(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C62 1.527(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C62 1.527(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.533(6) . ?
C63 C64 1.542(5) . ?
C63 C65 1.534(5) . ?
C63 C66 1.528(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.538(5) . ?
C67 C69 1.528(5) . ?
C67 C70 1.528(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C74 1.539(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C74 1.514(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.537(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C78 1.519(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C78 1.541(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.547(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C79 C80 1.474(8) . ?
C79 C1A 1.686(19) . ?
C79 O4 1.466(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C81 C82 1.509(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 O4 1.448(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.516(5) . ?
C83 O12 1.450(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.518(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.477(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 O12 1.458(4) . ?
C87 C88 1.407(10) . ?
C87 C89 1.689(9) . ?
C87 C90 1.551(11) . ?
C87 C1B 1.32(2) . ?
C87 C1C 1.433(16) . ?
C87 C1D 1.780(13) . ?
N1 Y1 2.644(3) . ?
N2 Y2 2.624(3) . ?
O1 Y1 2.132(2) . ?
O2 Y1 2.502(2) . ?
O3 Y1 2.141(2) . ?
O4 Y1 2.462(2) . ?
O5 Y1 2.296(2) . ?
O5 Zn1 1.961(2) . ?
O6 Y1 2.277(2) . ?
O6 Zn1 1.929(2) . ?
O7 Y2 2.301(2) . ?
O7 Zn1 1.956(2) . ?
O8 Y2 2.278(2) . ?
O8 Zn1 1.925(2) . ?
O9 Y2 2.158(2) . ?
O10 Y2 2.508(2) . ?
O11 Y2 2.142(2) . ?
O12 Y2 2.476(2) . ?
Y1 Zn1 3.3355(6) . ?
Y2 Zn1 3.3455(6) . ?
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 -0.270 0.000 0.500 1372.7 317.0 '4 THF'
