#------------------------------------------------------------------------------
#$Date: 2022-10-05 17:25:29 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711409.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_7711409
loop_
_publ_author_name
'Peng, Guo'
'Yang, Qi'
'Chen, Yue'
'Dong, Xiang-Tao'
'Zhang, Zaichao'
'Ren, Xiao-Ming'
_publ_section_title
;
 Single molecule magnet behavior and luminescence of {Ln₄} and
 {LnZn} complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12484
_journal_page_last               12493
_journal_paper_doi               10.1039/d2dt01365g
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C21 H26 N2 O4'
_chemical_formula_sum            'C21 H26 N2 O4'
_chemical_formula_weight         370.44
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-10 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                108.0940(10)
_cell_angle_beta                 107.9440(10)
_cell_angle_gamma                110.0100(10)
_cell_formula_units_Z            4
_cell_length_a                   13.0277(4)
_cell_length_b                   13.5623(4)
_cell_length_c                   13.8395(5)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.67
_cell_volume                     1934.76(11)
_computing_cell_refinement       APEX3
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        APEX3
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Bruker, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16380
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         3.042
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+0.3819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5009
_reflns_number_total             7053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01365g2.cif
_cod_data_source_block           ligand
_cod_original_cell_volume        1934.75(11)
_cod_database_code               7711409
_shelx_shelxl_version_number     2014/7
_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_min   0.963
_shelx_estimated_absorpt_t_max   0.977
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
C1A C 0.85598(15) 1.15077(15) 0.51942(16) 0.0258(4) Uani 1 1 d . . . . .
H1A H 0.8286 1.1994 0.5577 0.031 Uiso 1 1 calc R U . . .
C2A C 0.87885(16) 1.07981(16) 0.66351(16) 0.0256(4) Uani 1 1 d . . . . .
H2A1 H 0.9002 1.1585 0.7208 0.031 Uiso 1 1 calc R U . . .
H2A2 H 0.9385 1.0565 0.6995 0.031 Uiso 1 1 calc R U . . .
C3A C 0.74760(16) 0.98864(16) 0.63119(16) 0.0265(4) Uani 1 1 d . . . . .
C4A C 0.71144(16) 0.86960(16) 0.53608(17) 0.0309(4) Uani 1 1 d . . . . .
H4A1 H 0.7215 0.8808 0.4716 0.037 Uiso 1 1 calc R U . . .
H4A2 H 0.7670 0.8396 0.5657 0.037 Uiso 1 1 calc R U . . .
C5A C 0.55170(17) 0.67210(16) 0.45361(17) 0.0305(4) Uani 1 1 d . . . . .
H5A H 0.6117 0.6478 0.4522 0.037 Uiso 1 1 calc R U . . .
C6A C 0.89843(17) 1.08779(16) 0.25499(17) 0.0296(4) Uani 1 1 d . . . . .
C7A C 0.90081(15) 1.08114(15) 0.35789(16) 0.0250(4) Uani 1 1 d . . . . .
C8A C 0.85658(15) 1.14998(15) 0.41743(16) 0.0247(4) Uani 1 1 d . . . . .
C9A C 0.80943(17) 1.21545(17) 0.37343(18) 0.0314(4) Uani 1 1 d . . . . .
H9A H 0.7800 1.2598 0.4137 0.038 Uiso 1 1 calc R U . . .
C10A C 0.80602(18) 1.21524(18) 0.27415(18) 0.0351(5) Uani 1 1 d . . . . .
H10A H 0.7723 1.2576 0.2443 0.042 Uiso 1 1 calc R U . . .
C11A C 0.85268(17) 1.15187(17) 0.21541(18) 0.0333(4) Uani 1 1 d . . . . .
H11A H 0.8522 1.1540 0.1473 0.040 Uiso 1 1 calc R U . . .
C12A C 0.9527(2) 1.0332(2) 0.1049(2) 0.0507(6) Uani 1 1 d . . . . .
H12A H 0.8701 1.0055 0.0455 0.076 Uiso 1 1 calc R U . . .
H12B H 0.9872 0.9845 0.0748 0.076 Uiso 1 1 calc R U . . .
H12C H 1.0061 1.1162 0.1272 0.076 Uiso 1 1 calc R U . . .
C13A C 0.65511(18) 1.03087(17) 0.5910(2) 0.0372(5) Uani 1 1 d . . . . .
H13A H 0.6450 1.0288 0.5171 0.056 Uiso 1 1 calc R U . . .
H13B H 0.6857 1.1122 0.6479 0.056 Uiso 1 1 calc R U . . .
H13C H 0.5754 0.9787 0.5824 0.056 Uiso 1 1 calc R U . . .
C14A C 0.7519(2) 0.9770(2) 0.73869(19) 0.0432(5) Uani 1 1 d . . . . .
H14A H 0.6701 0.9188 0.7208 0.065 Uiso 1 1 calc R U . . .
H14B H 0.7765 1.0540 0.7995 0.065 Uiso 1 1 calc R U . . .
H14C H 0.8117 0.9507 0.7646 0.065 Uiso 1 1 calc R U . . .
C15A C 0.21343(17) 0.52997(17) 0.37203(17) 0.0297(4) Uani 1 1 d . . . . .
C16A C 0.33484(17) 0.61705(16) 0.41287(16) 0.0274(4) Uani 1 1 d . . . . .
C17A C 0.42420(17) 0.58301(16) 0.40898(17) 0.0294(4) Uani 1 1 d . . . . .
C18A C 0.39012(19) 0.46249(17) 0.3639(2) 0.0396(5) Uani 1 1 d . . . . .
H18A H 0.4503 0.4387 0.3614 0.048 Uiso 1 1 calc R U . . .
C19A C 0.27084(19) 0.37813(18) 0.3231(2) 0.0424(5) Uani 1 1 d . . . . .
H19A H 0.2490 0.2966 0.2925 0.051 Uiso 1 1 calc R U . . .
C20A C 0.18169(18) 0.41175(17) 0.32648(17) 0.0350(5) Uani 1 1 d . . . . .
H20A H 0.0990 0.3531 0.2974 0.042 Uiso 1 1 calc R U . . .
C21A C 0.01176(18) 0.4898(2) 0.3484(2) 0.0462(6) Uani 1 1 d . . . . .
H21A H -0.0268 0.4329 0.2671 0.069 Uiso 1 1 calc R U . . .
H21B H -0.0356 0.5311 0.3596 0.069 Uiso 1 1 calc R U . . .
H21C H 0.0130 0.4476 0.3944 0.069 Uiso 1 1 calc R U . . .
C1B C 0.29981(15) 0.26926(16) 0.76722(16) 0.0252(4) Uani 1 1 d . . . . .
H1B H 0.2364 0.1889 0.7234 0.030 Uiso 1 1 calc R U . . .
C2B C 0.40862(16) 0.21520(16) 0.90046(17) 0.0269(4) Uani 1 1 d . . . . .
H2B1 H 0.3307 0.1390 0.8562 0.032 Uiso 1 1 calc R U . . .
H2B2 H 0.4277 0.2458 0.9823 0.032 Uiso 1 1 calc R U . . .
C3B C 0.51282(16) 0.19278(16) 0.88687(17) 0.0274(4) Uani 1 1 d . . . . .
C4B C 0.63214(16) 0.31231(17) 0.95327(18) 0.0330(4) Uani 1 1 d . . . . .
H4B1 H 0.6217 0.3638 0.9181 0.040 Uiso 1 1 calc R U . . .
H4B2 H 0.6468 0.3516 1.0333 0.040 Uiso 1 1 calc R U . . .
C5B C 0.79409(17) 0.34562(16) 0.90377(17) 0.0308(4) Uani 1 1 d . . . . .
H5B H 0.7600 0.3807 0.8629 0.037 Uiso 1 1 calc R U . . .
C6B C 0.37334(16) 0.54801(16) 0.73755(16) 0.0267(4) Uani 1 1 d . . . . .
C7B C 0.38456(16) 0.47277(16) 0.78919(16) 0.0262(4) Uani 1 1 d . . . . .
C8B C 0.28976(15) 0.35132(16) 0.72582(16) 0.0247(4) Uani 1 1 d . . . . .
C9B C 0.18918(16) 0.31037(17) 0.61973(16) 0.0289(4) Uani 1 1 d . . . . .
H9B H 0.1260 0.2300 0.5795 0.035 Uiso 1 1 calc R U . . .
C10B C 0.18196(17) 0.38546(18) 0.57452(18) 0.0337(4) Uani 1 1 d . . . . .
H10B H 0.1140 0.3571 0.5029 0.040 Uiso 1 1 calc R U . . .
C11B C 0.27529(17) 0.50531(17) 0.63392(17) 0.0307(4) Uani 1 1 d . . . . .
H11B H 0.2699 0.5568 0.6015 0.037 Uiso 1 1 calc R U . . .
C12B C 0.47493(19) 0.73973(18) 0.7506(2) 0.0385(5) Uani 1 1 d . . . . .
H12D H 0.4759 0.7045 0.6776 0.058 Uiso 1 1 calc R U . . .
H12E H 0.5500 0.8164 0.8025 0.058 Uiso 1 1 calc R U . . .
H12F H 0.4025 0.7514 0.7367 0.058 Uiso 1 1 calc R U . . .
C13B C 0.48066(19) 0.13487(19) 0.76022(18) 0.0423(5) Uani 1 1 d . . . . .
H13D H 0.5455 0.1172 0.7526 0.063 Uiso 1 1 calc R U . . .
H13E H 0.4740 0.1891 0.7286 0.063 Uiso 1 1 calc R U . . .
H13F H 0.4018 0.0612 0.7182 0.063 Uiso 1 1 calc R U . . .
C14B C 0.5259(2) 0.1102(2) 0.9381(2) 0.0443(6) Uani 1 1 d . . . . .
H14D H 0.4476 0.0361 0.8974 0.066 Uiso 1 1 calc R U . . .
H14E H 0.5475 0.1486 1.0195 0.066 Uiso 1 1 calc R U . . .
H14F H 0.5909 0.0930 0.9301 0.066 Uiso 1 1 calc R U . . .
C15B C 1.07524(17) 0.30529(17) 0.97809(17) 0.0320(4) Uani 1 1 d . . . . .
C16B C 0.96304(16) 0.29979(16) 0.97143(16) 0.0282(4) Uani 1 1 d . . . . .
C17B C 0.90655(16) 0.34466(16) 0.90705(16) 0.0286(4) Uani 1 1 d . . . . .
C18B C 0.96145(18) 0.39382(17) 0.84862(18) 0.0351(5) Uani 1 1 d . . . . .
H18B H 0.9232 0.4244 0.8046 0.042 Uiso 1 1 calc R U . . .
C19B C 1.07026(19) 0.39790(18) 0.85491(19) 0.0388(5) Uani 1 1 d . . . . .
H19B H 1.1065 0.4305 0.8146 0.047 Uiso 1 1 calc R U . . .
C20B C 1.12723(18) 0.35460(17) 0.91994(18) 0.0363(5) Uani 1 1 d . . . . .
H20B H 1.2031 0.3588 0.9247 0.044 Uiso 1 1 calc R U . . .
C21B C 1.2385(2) 0.2661(2) 1.0532(2) 0.0559(7) Uani 1 1 d . . . . .
H21D H 1.2296 0.2235 0.9769 0.084 Uiso 1 1 calc R U . . .
H21E H 1.2643 0.2305 1.1012 0.084 Uiso 1 1 calc R U . . .
H21F H 1.3008 0.3495 1.0886 0.084 Uiso 1 1 calc R U . . .
N1A N 0.89049(13) 1.08917(13) 0.56463(13) 0.0245(3) Uani 1 1 d D . . . .
H1AA H 0.9180(17) 1.0468(16) 0.5269(17) 0.029 Uiso 1 1 d D U . . .
N2A N 0.58357(14) 0.78226(13) 0.49454(14) 0.0320(4) Uani 1 1 d . . . . .
N1B N 0.39119(14) 0.29914(14) 0.86165(14) 0.0281(4) Uani 1 1 d D . . . .
H1BA H 0.448(2) 0.376(2) 0.904(3) 0.034 Uiso 0.62(3) 1 d D U P A 1
N2B N 0.73984(14) 0.30050(14) 0.95444(14) 0.0307(4) Uani 1 1 d . . . . .
O1A O 0.94493(14) 1.02383(13) 0.20278(12) 0.0410(4) Uani 1 1 d . . . . .
O2A O 0.94056(12) 1.01831(11) 0.39326(11) 0.0310(3) Uani 1 1 d . . . . .
O3A O 0.13540(12) 0.57420(12) 0.38363(13) 0.0401(4) Uani 1 1 d . . . . .
O4A O 0.36118(13) 0.73174(12) 0.45625(14) 0.0413(4) Uani 1 1 d D . . . .
H4AA H 0.4350(15) 0.7700(19) 0.473(2) 0.050 Uiso 1 1 d D U . . .
O1B O 0.46961(12) 0.66240(11) 0.80138(12) 0.0348(3) Uani 1 1 d . . . . .
O2B O 0.47756(12) 0.51470(12) 0.88769(12) 0.0362(3) Uani 1 1 d D . . . .
H2BA H 0.480(5) 0.457(4) 0.893(5) 0.043 Uiso 0.38(3) 1 d D U P A 2
O3B O 1.12251(12) 0.25840(14) 1.04249(13) 0.0417(4) Uani 1 1 d . . . . .
O4B O 0.91346(12) 0.25102(13) 1.02894(12) 0.0354(3) Uani 1 1 d D . . . .
H4BA H 0.8476(16) 0.2580(19) 1.0169(19) 0.042 Uiso 1 1 d D U . . .
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'
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
N1A C1A C8A 124.33(16) . . ?
N1A C1A H1A 117.8 . . ?
C8A C1A H1A 117.8 . . ?
N1A C2A C3A 112.75(15) . . ?
N1A C2A H2A1 109.0 . . ?
C3A C2A H2A1 109.0 . . ?
N1A C2A H2A2 109.0 . . ?
C3A C2A H2A2 109.0 . . ?
H2A1 C2A H2A2 107.8 . . ?
C4A C3A C14A 110.09(16) . . ?
C4A C3A C13A 110.30(16) . . ?
C14A C3A C13A 109.71(16) . . ?
C4A C3A C2A 108.71(14) . . ?
C14A C3A C2A 107.37(15) . . ?
C13A C3A C2A 110.60(15) . . ?
N2A C4A C3A 111.23(14) . . ?
N2A C4A H4A1 109.4 . . ?
C3A C4A H4A1 109.4 . . ?
N2A C4A H4A2 109.4 . . ?
C3A C4A H4A2 109.4 . . ?
H4A1 C4A H4A2 108.0 . . ?
N2A C5A C17A 120.84(16) . . ?
N2A C5A H5A 119.6 . . ?
C17A C5A H5A 119.6 . . ?
C11A C6A O1A 124.49(17) . . ?
C11A C6A C7A 121.74(17) . . ?
O1A C6A C7A 113.77(16) . . ?
O2A C7A C8A 122.64(16) . . ?
O2A C7A C6A 121.73(16) . . ?
C8A C7A C6A 115.62(15) . . ?
C1A C8A C9A 118.72(16) . . ?
C1A C8A C7A 120.29(16) . . ?
C9A C8A C7A 120.96(17) . . ?
C10A C9A C8A 120.66(18) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C9A C10A C11A 119.92(18) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C6A C11A C10A 121.03(18) . . ?
C6A C11A H11A 119.5 . . ?
C10A C11A H11A 119.5 . . ?
O1A C12A H12A 109.5 . . ?
O1A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
O1A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C3A C13A H13A 109.5 . . ?
C3A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C3A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C3A C14A H14A 109.5 . . ?
C3A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C3A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O3A C15A C20A 125.47(17) . . ?
O3A C15A C16A 114.18(16) . . ?
C20A C15A C16A 120.34(17) . . ?
O4A C16A C17A 122.39(16) . . ?
O4A C16A C15A 118.07(16) . . ?
C17A C16A C15A 119.53(16) . . ?
C18A C17A C16A 119.07(17) . . ?
C18A C17A C5A 120.40(16) . . ?
C16A C17A C5A 120.52(16) . . ?
C19A C18A C17A 120.85(18) . . ?
C19A C18A H18A 119.6 . . ?
C17A C18A H18A 119.6 . . ?
C18A C19A C20A 120.18(19) . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A H19A 119.9 . . ?
C15A C20A C19A 120.02(18) . . ?
C15A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
O3A C21A H21A 109.5 . . ?
O3A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O3A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N1B C1B C8B 123.05(17) . . ?
N1B C1B H1B 118.5 . . ?
C8B C1B H1B 118.5 . . ?
N1B C2B C3B 113.06(14) . . ?
N1B C2B H2B1 109.0 . . ?
C3B C2B H2B1 109.0 . . ?
N1B C2B H2B2 109.0 . . ?
C3B C2B H2B2 109.0 . . ?
H2B1 C2B H2B2 107.8 . . ?
C13B C3B C14B 110.11(17) . . ?
C13B C3B C4B 110.47(15) . . ?
C14B C3B C4B 110.53(17) . . ?
C13B C3B C2B 110.35(16) . . ?
C14B C3B C2B 107.07(14) . . ?
C4B C3B C2B 108.23(14) . . ?
N2B C4B C3B 112.96(15) . . ?
N2B C4B H4B1 109.0 . . ?
C3B C4B H4B1 109.0 . . ?
N2B C4B H4B2 109.0 . . ?
C3B C4B H4B2 109.0 . . ?
H4B1 C4B H4B2 107.8 . . ?
N2B C5B C17B 121.94(18) . . ?
N2B C5B H5B 119.0 . . ?
C17B C5B H5B 119.0 . . ?
C11B C6B O1B 125.32(17) . . ?
C11B C6B C7B 121.18(17) . . ?
O1B C6B C7B 113.50(16) . . ?
O2B C7B C8B 122.86(16) . . ?
O2B C7B C6B 120.45(17) . . ?
C8B C7B C6B 116.68(17) . . ?
C9B C8B C1B 119.37(17) . . ?
C9B C8B C7B 120.72(16) . . ?
C1B C8B C7B 119.83(16) . . ?
C10B C9B C8B 120.47(18) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C9B C10B C11B 120.16(18) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
C6B C11B C10B 120.76(17) . . ?
C6B C11B H11B 119.6 . . ?
C10B C11B H11B 119.6 . . ?
O1B C12B H12D 109.5 . . ?
O1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
O1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C3B C13B H13D 109.5 . . ?
C3B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C3B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C3B C14B H14D 109.5 . . ?
C3B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C3B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O3B C15B C20B 125.52(17) . . ?
O3B C15B C16B 115.10(16) . . ?
C20B C15B C16B 119.37(18) . . ?
O4B C16B C17B 121.87(15) . . ?
O4B C16B C15B 118.49(17) . . ?
C17B C16B C15B 119.64(16) . . ?
C16B C17B C18B 119.64(17) . . ?
C16B C17B C5B 120.62(16) . . ?
C18B C17B C5B 119.69(18) . . ?
C19B C18B C17B 120.27(19) . . ?
C19B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
C18B C19B C20B 120.15(18) . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B H19B 119.9 . . ?
C15B C20B C19B 120.93(17) . . ?
C15B C20B H20B 119.5 . . ?
C19B C20B H20B 119.5 . . ?
O3B C21B H21D 109.5 . . ?
O3B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O3B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C1A N1A C2A 124.90(15) . . ?
C1A N1A H1AA 114.5(12) . . ?
C2A N1A H1AA 120.5(12) . . ?
C5A N2A C4A 119.74(15) . . ?
C1B N1B C2B 123.89(16) . . ?
C1B N1B H1BA 117(2) . . ?
C2B N1B H1BA 119(2) . . ?
C5B N2B C4B 118.34(16) . . ?
C6A O1A C12A 116.40(15) . . ?
C15A O3A C21A 116.63(16) . . ?
C16A O4A H4AA 105.1(16) . . ?
C6B O1B C12B 117.59(16) . . ?
C7B O2B H2BA 106(4) . . ?
C15B O3B C21B 116.06(16) . . ?
C16B O4B H4BA 105.1(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
C1A N1A 1.304(2) . ?
C1A C8A 1.411(2) . ?
C1A H1A 0.9500 . ?
C2A N1A 1.461(2) . ?
C2A C3A 1.546(2) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.529(2) . ?
C3A C14A 1.531(3) . ?
C3A C13A 1.532(2) . ?
C4A N2A 1.465(2) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A N2A 1.277(2) . ?
C5A C17A 1.460(3) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.364(3) . ?
C6A O1A 1.372(2) . ?
C6A C7A 1.446(3) . ?
C7A O2A 1.280(2) . ?
C7A C8A 1.437(2) . ?
C8A C9A 1.419(2) . ?
C9A C10A 1.360(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.413(3) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A O1A 1.430(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A O3A 1.370(2) . ?
C15A C20A 1.377(3) . ?
C15A C16A 1.404(2) . ?
C16A O4A 1.351(2) . ?
C16A C17A 1.401(2) . ?
C17A C18A 1.399(3) . ?
C18A C19A 1.373(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.393(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A O3A 1.432(2) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C1B N1B 1.293(2) . ?
C1B C8B 1.426(2) . ?
C1B H1B 0.9500 . ?
C2B N1B 1.455(2) . ?
C2B C3B 1.541(2) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C13B 1.527(3) . ?
C3B C14B 1.528(3) . ?
C3B C4B 1.536(2) . ?
C4B N2B 1.462(2) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B N2B 1.281(2) . ?
C5B C17B 1.456(2) . ?
C5B H5B 0.9500 . ?
C6B C11B 1.369(3) . ?
C6B O1B 1.376(2) . ?
C6B C7B 1.437(3) . ?
C7B O2B 1.296(2) . ?
C7B C8B 1.432(2) . ?
C8B C9B 1.411(3) . ?
C9B C10B 1.365(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.413(3) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B O1B 1.428(2) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B O3B 1.364(2) . ?
C15B C20B 1.383(3) . ?
C15B C16B 1.410(2) . ?
C16B O4B 1.356(2) . ?
C16B C17B 1.395(3) . ?
C17B C18B 1.405(3) . ?
C18B C19B 1.374(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.386(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B O3B 1.436(2) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
N1A H1AA 0.895(17) . ?
N1B H1BA 0.90(2) . ?
O4A H4AA 0.832(16) . ?
O2B H2BA 0.82(2) . ?
O4B H4BA 0.866(15) . ?
