#------------------------------------------------------------------------------
#$Date: 2025-10-06 12:39:34 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302794 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/50/1575086.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_1575086
loop_
_publ_author_name
'You, Fen'
'Zhao, Yanan'
'Shi, Xiaochao'
_publ_section_title
;
 Octahydrofluorenyl rare-earth metal-catalyzed simultaneous chain-growth
 and step-growth polymerization of para-methoxystyrene
;
_journal_issue                   32
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3650
_journal_page_last               3660
_journal_paper_doi               10.1039/D5PY00591D
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C32 H43 Er N2'
_chemical_formula_weight         622.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-10-23 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.195(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.403(3)
_cell_length_b                   10.1885(10)
_cell_length_c                   16.1303(11)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.37
_cell_volume                     5527.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0737
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61719
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0272
_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)+(0.0128P)²+24.9650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4863
_reflns_number_total             5671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5py00591d2.cif
_cod_data_source_block           mo_211201a_0m_a
_cod_depositor_comments
'Adding full bibliography for 1575083--1575086.cif.'
_cod_original_cell_volume        5527.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575086
_shelx_shelxl_version_number     2016/6
_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   0.527
_shelx_estimated_absorpt_t_max   0.609
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Er1 Er 0.37974(2) 0.26097(2) 0.45572(2) 0.01860(5) Uani 1 1 d . . . . .
N1 N 0.32457(9) 0.4016(3) 0.47613(19) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.38233(10) 0.0142(3) 0.4637(2) 0.0326(7) Uani 1 1 d . . . . .
C1 C 0.41359(11) 0.4617(3) 0.4068(2) 0.0249(8) Uani 1 1 d . . . . .
C2 C 0.41485(10) 0.3601(3) 0.3474(2) 0.0208(7) Uani 1 1 d . . . . .
C3 C 0.39689(12) 0.3599(4) 0.2500(2) 0.0300(8) Uani 1 1 d . . . . .
H3A H 0.409226 0.430229 0.224845 0.036 Uiso 1 1 calc R U . . .
H3B H 0.368066 0.378517 0.234455 0.036 Uiso 1 1 calc R U . . .
C4 C 0.40296(15) 0.2294(5) 0.2118(3) 0.0474(11) Uani 1 1 d . . . . .
H4A H 0.384231 0.164389 0.222470 0.057 Uiso 1 1 calc R U . . .
H4B H 0.396940 0.238753 0.147856 0.057 Uiso 1 1 calc R U . . .
C5 C 0.44485(15) 0.1798(5) 0.2506(3) 0.0477(12) Uani 1 1 d . . . . .
H5A H 0.463526 0.245781 0.240686 0.057 Uiso 1 1 calc R U . . .
H5B H 0.448038 0.098141 0.220230 0.057 Uiso 1 1 calc R U . . .
C6 C 0.45572(13) 0.1523(4) 0.3486(3) 0.0347(9) Uani 1 1 d . . . . .
H6A H 0.443257 0.068995 0.358018 0.042 Uiso 1 1 calc R U . . .
H6B H 0.484910 0.142768 0.373775 0.042 Uiso 1 1 calc R U . . .
C7 C 0.44162(10) 0.2629(4) 0.3937(2) 0.0243(7) Uani 1 1 d . . . . .
C8 C 0.45663(11) 0.3030(4) 0.4822(2) 0.0270(8) Uani 1 1 d D . . . .
C9 C 0.4913(7) 0.263(2) 0.5582(14) 0.028(4) Uani 0.49(4) 1 d . U P A 1
H9A H 0.515737 0.269328 0.541075 0.033 Uiso 0.49(4) 1 calc R U P A 1
H9B H 0.487889 0.170383 0.572305 0.033 Uiso 0.49(4) 1 calc R U P A 1
C10 C 0.4969(5) 0.345(3) 0.6392(11) 0.034(4) Uani 0.49(4) 1 d . U P A 1
H10A H 0.477737 0.314169 0.668624 0.040 Uiso 0.49(4) 1 calc R U P A 1
H10B H 0.523976 0.328805 0.679588 0.040 Uiso 0.49(4) 1 calc R U P A 1
C11 C 0.4914(6) 0.489(3) 0.6231(14) 0.036(4) Uani 0.49(4) 1 d . U P A 1
H11A H 0.510455 0.519437 0.593604 0.043 Uiso 0.49(4) 1 calc R U P A 1
H11B H 0.497724 0.534592 0.679923 0.043 Uiso 0.49(4) 1 calc R U P A 1
C12 C 0.4490(7) 0.526(2) 0.5670(13) 0.029(3) Uani 0.49(4) 1 d . U P A 1
H12A H 0.448054 0.617296 0.545330 0.035 Uiso 0.49(4) 1 calc R U P A 1
H12B H 0.430023 0.517036 0.600547 0.035 Uiso 0.49(4) 1 calc R U P A 1
C9' C 0.4900(7) 0.224(2) 0.5485(13) 0.031(4) Uani 0.51(4) 1 d D U P A 2
H9'1 H 0.481367 0.132380 0.551363 0.037 Uiso 0.51(4) 1 calc R U P A 2
H9'2 H 0.514212 0.223726 0.530319 0.037 Uiso 0.51(4) 1 calc R U P A 2
C10' C 0.4986(6) 0.290(3) 0.6382(11) 0.034(4) Uani 0.51(4) 1 d D U P A 2
H10C H 0.479017 0.260237 0.666370 0.041 Uiso 0.51(4) 1 calc R U P A 2
H10D H 0.525432 0.264392 0.675968 0.041 Uiso 0.51(4) 1 calc R U P A 2
C11' C 0.4966(5) 0.438(3) 0.6295(12) 0.035(4) Uani 0.51(4) 1 d D U P A 2
H11C H 0.515606 0.467103 0.599409 0.042 Uiso 0.51(4) 1 calc R U P A 2
H11D H 0.504759 0.477602 0.688354 0.042 Uiso 0.51(4) 1 calc R U P A 2
C12' C 0.4551(6) 0.486(2) 0.5786(12) 0.027(3) Uani 0.51(4) 1 d D U P A 2
H12C H 0.436758 0.465054 0.612186 0.033 Uiso 0.51(4) 1 calc R U P A 2
H12D H 0.455755 0.582283 0.572449 0.033 Uiso 0.51(4) 1 calc R U P A 2
C13 C 0.43944(12) 0.4251(4) 0.4896(2) 0.0297(9) Uani 1 1 d D . . . .
C14 C 0.39444(13) 0.5932(4) 0.3794(3) 0.0406(11) Uani 1 1 d . . . . .
H14A H 0.412736 0.649826 0.361043 0.061 Uiso 1 1 calc R U . . .
H14B H 0.388204 0.633858 0.428640 0.061 Uiso 1 1 calc R U . . .
H14C H 0.369889 0.581541 0.330690 0.061 Uiso 1 1 calc R U . . .
C15 C 0.31975(11) 0.2387(4) 0.3321(2) 0.0277(8) Uani 1 1 d D . . . .
H15A H 0.3025(11) 0.187(3) 0.356(2) 0.023(10) Uiso 1 1 d D . . . .
H15B H 0.3205(12) 0.202(4) 0.278(2) 0.028(10) Uiso 1 1 d D . . . .
C16 C 0.30548(10) 0.3762(4) 0.3184(2) 0.0255(8) Uani 1 1 d . . . . .
C17 C 0.30783(10) 0.4598(3) 0.3889(2) 0.0237(7) Uani 1 1 d . . . . .
C18 C 0.29557(12) 0.5888(4) 0.3767(3) 0.0355(9) Uani 1 1 d . . . . .
H18 H 0.296615 0.641992 0.425755 0.043 Uiso 1 1 calc R U . . .
C19 C 0.28181(13) 0.6411(5) 0.2939(4) 0.0486(13) Uani 1 1 d . . . . .
H19 H 0.273573 0.730189 0.285753 0.058 Uiso 1 1 calc R U . . .
C20 C 0.28010(13) 0.5631(5) 0.2233(3) 0.0501(13) Uani 1 1 d . . . . .
H20 H 0.271088 0.599169 0.166134 0.060 Uiso 1 1 calc R U . . .
C21 C 0.29137(12) 0.4326(4) 0.2345(3) 0.0360(9) Uani 1 1 d . . . . .
H21 H 0.289565 0.380002 0.184784 0.043 Uiso 1 1 calc R U . . .
C22 C 0.29302(12) 0.3290(4) 0.4992(3) 0.0333(9) Uani 1 1 d . . . . .
H22A H 0.271411 0.389392 0.498802 0.050 Uiso 1 1 calc R U . . .
H22B H 0.304086 0.290771 0.557542 0.050 Uiso 1 1 calc R U . . .
H22C H 0.282690 0.258889 0.456580 0.050 Uiso 1 1 calc R U . . .
C23 C 0.34138(13) 0.4988(4) 0.5456(3) 0.0396(10) Uani 1 1 d . . . . .
H23A H 0.361597 0.551155 0.530832 0.059 Uiso 1 1 calc R U . . .
H23B H 0.353545 0.453162 0.601012 0.059 Uiso 1 1 calc R U . . .
H23C H 0.320159 0.556559 0.551075 0.059 Uiso 1 1 calc R U . . .
C24 C 0.39564(13) 0.1883(4) 0.6078(3) 0.0354(9) Uani 1 1 d D . . . .
H24A H 0.3971(13) 0.242(4) 0.660(2) 0.041(12) Uiso 1 1 d D . . . .
H24B H 0.4217(12) 0.157(5) 0.611(3) 0.053(14) Uiso 1 1 d D . . . .
C25 C 0.36434(12) 0.0894(4) 0.5904(3) 0.0321(9) Uani 1 1 d . . . . .
C26 C 0.35565(13) 0.0058(4) 0.5168(3) 0.0342(9) Uani 1 1 d . . . . .
C27 C 0.32302(15) -0.0778(4) 0.4969(3) 0.0471(12) Uani 1 1 d . . . . .
H27 H 0.317851 -0.133489 0.447417 0.057 Uiso 1 1 calc R U . . .
C28 C 0.29798(15) -0.0817(5) 0.5474(4) 0.0563(14) Uani 1 1 d . . . . .
H28 H 0.275658 -0.138835 0.532695 0.068 Uiso 1 1 calc R U . . .
C29 C 0.30592(14) -0.0012(5) 0.6197(3) 0.0501(13) Uani 1 1 d . . . . .
H29 H 0.289091 -0.003996 0.655470 0.060 Uiso 1 1 calc R U . . .
C30 C 0.33765(13) 0.0822(4) 0.6404(3) 0.0401(10) Uani 1 1 d . . . . .
H30 H 0.342083 0.137492 0.690016 0.048 Uiso 1 1 calc R U . . .
C31 C 0.36556(16) -0.0439(4) 0.3755(3) 0.0441(11) Uani 1 1 d . . . . .
H31A H 0.363611 -0.139357 0.380576 0.066 Uiso 1 1 calc R U . . .
H31B H 0.382952 -0.023439 0.340389 0.066 Uiso 1 1 calc R U . . .
H31C H 0.339047 -0.007415 0.347178 0.066 Uiso 1 1 calc R U . . .
C32 C 0.42048(14) -0.0555(4) 0.5080(3) 0.0456(12) Uani 1 1 d . . . . .
H32A H 0.431263 -0.024230 0.568218 0.068 Uiso 1 1 calc R U . . .
H32B H 0.439622 -0.037899 0.476659 0.068 Uiso 1 1 calc R U . . .
H32C H 0.415541 -0.150170 0.508042 0.068 Uiso 1 1 calc R 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'
Er Er -0.2586 4.9576 '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'
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
C15 Er1 C24 131.43(14) . . ?
C15 Er1 N2 87.53(12) . . ?
C24 Er1 N2 69.79(13) . . ?
C15 Er1 N1 69.28(11) . . ?
C24 Er1 N1 89.21(13) . . ?
N2 Er1 N1 125.27(11) . . ?
C15 Er1 C1 101.03(12) . . ?
C24 Er1 C1 123.65(13) . . ?
N2 Er1 C1 141.61(11) . . ?
N1 Er1 C1 92.37(10) . . ?
C15 Er1 C13 132.38(13) . . ?
C24 Er1 C13 93.78(14) . . ?
N2 Er1 C13 127.85(12) . . ?
N1 Er1 C13 102.56(11) . . ?
C1 Er1 C13 31.35(12) . . ?
C15 Er1 C2 87.96(12) . . ?
C24 Er1 C2 140.21(13) . . ?
N2 Er1 C2 113.48(11) . . ?
N1 Er1 C2 114.33(10) . . ?
C1 Er1 C2 31.36(10) . . ?
C13 Er1 C2 51.45(11) . . ?
C15 Er1 C8 137.51(12) . . ?
C24 Er1 C8 89.09(13) . . ?
N2 Er1 C8 97.67(12) . . ?
N1 Er1 C8 133.10(11) . . ?
C1 Er1 C8 51.60(12) . . ?
C13 Er1 C8 30.94(12) . . ?
C2 Er1 C8 51.25(11) . . ?
C15 Er1 C7 107.57(12) . . ?
C24 Er1 C7 114.63(13) . . ?
N2 Er1 C7 90.29(11) . . ?
N1 Er1 C7 143.21(10) . . ?
C1 Er1 C7 51.38(11) . . ?
C13 Er1 C7 51.04(11) . . ?
C2 Er1 C7 30.79(10) . . ?
C8 Er1 C7 30.87(10) . . ?
C15 Er1 C25 103.45(12) . . ?
C24 Er1 C25 29.28(13) . . ?
N2 Er1 C25 52.19(11) . . ?
N1 Er1 C25 84.98(10) . . ?
C1 Er1 C25 152.60(12) . . ?
C13 Er1 C25 123.00(12) . . ?
C2 Er1 C25 160.28(11) . . ?
C8 Er1 C25 112.98(11) . . ?
C7 Er1 C25 129.53(11) . . ?
C15 Er1 C26 85.59(12) . . ?
C24 Er1 C26 53.81(13) . . ?
N2 Er1 C26 29.15(11) . . ?
N1 Er1 C26 97.95(11) . . ?
C1 Er1 C26 169.22(11) . . ?
C13 Er1 C26 141.29(12) . . ?
C2 Er1 C26 142.23(11) . . ?
C8 Er1 C26 118.01(12) . . ?
C7 Er1 C26 118.63(11) . . ?
C25 Er1 C26 27.44(11) . . ?
C17 N1 C23 113.8(3) . . ?
C17 N1 C22 109.4(3) . . ?
C23 N1 C22 107.5(3) . . ?
C17 N1 Er1 101.62(19) . . ?
C23 N1 Er1 109.6(2) . . ?
C22 N1 Er1 115.1(2) . . ?
C26 N2 C31 113.6(4) . . ?
C26 N2 C32 110.1(3) . . ?
C31 N2 C32 107.4(3) . . ?
C26 N2 Er1 93.9(2) . . ?
C31 N2 Er1 110.7(2) . . ?
C32 N2 Er1 120.8(3) . . ?
C13 C1 C2 107.3(3) . . ?
C13 C1 C14 127.8(3) . . ?
C2 C1 C14 123.8(4) . . ?
C13 C1 Er1 74.4(2) . . ?
C2 C1 Er1 75.36(19) . . ?
C14 C1 Er1 125.3(2) . . ?
C7 C2 C1 108.2(3) . . ?
C7 C2 C3 123.2(3) . . ?
C1 C2 C3 128.0(3) . . ?
C7 C2 Er1 76.06(19) . . ?
C1 C2 Er1 73.28(19) . . ?
C3 C2 Er1 124.0(2) . . ?
C2 C3 C4 111.2(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.9(4) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 112.9(4) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 110.3(3) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C2 C7 C8 108.0(3) . . ?
C2 C7 C6 122.5(3) . . ?
C8 C7 C6 128.6(3) . . ?
C2 C7 Er1 73.15(19) . . ?
C8 C7 Er1 73.69(19) . . ?
C6 C7 Er1 127.4(3) . . ?
C13 C8 C7 107.7(3) . . ?
C13 C8 C9 115.8(10) . . ?
C7 C8 C9 134.6(10) . . ?
C13 C8 C9' 131.1(9) . . ?
C7 C8 C9' 120.8(9) . . ?
C13 C8 Er1 73.0(2) . . ?
C7 C8 Er1 75.4(2) . . ?
C9 C8 Er1 128.8(10) . . ?
C9' C8 Er1 123.4(10) . . ?
C8 C9 C10 114.6(15) . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 114.5(14) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 113.3(13) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 103.5(13) . . ?
C11 C12 H12A 111.1 . . ?
C13 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.0 . . ?
C10' C9' C8 108.0(13) . . ?
C10' C9' H9'1 110.1 . . ?
C8 C9' H9'1 110.1 . . ?
C10' C9' H9'2 110.1 . . ?
C8 C9' H9'2 110.1 . . ?
H9'1 C9' H9'2 108.4 . . ?
C11' C10' C9' 111.0(13) . . ?
C11' C10' H10C 109.4 . . ?
C9' C10' H10C 109.4 . . ?
C11' C10' H10D 109.4 . . ?
C9' C10' H10D 109.4 . . ?
H10C C10' H10D 108.0 . . ?
C10' C11' C12' 112.3(13) . . ?
C10' C11' H11C 109.1 . . ?
C12' C11' H11C 109.1 . . ?
C10' C11' H11D 109.1 . . ?
C12' C11' H11D 109.1 . . ?
H11C C11' H11D 107.9 . . ?
C13 C12' C11' 112.9(12) . . ?
C13 C12' H12C 109.0 . . ?
C11' C12' H12C 109.0 . . ?
C13 C12' H12D 109.0 . . ?
C11' C12' H12D 109.0 . . ?
H12C C12' H12D 107.8 . . ?
C8 C13 C1 108.9(3) . . ?
C8 C13 C12' 113.8(9) . . ?
C1 C13 C12' 137.1(9) . . ?
C8 C13 C12 130.9(10) . . ?
C1 C13 C12 119.6(9) . . ?
C8 C13 Er1 76.1(2) . . ?
C1 C13 Er1 74.3(2) . . ?
C12' C13 Er1 119.7(8) . . ?
C12 C13 Er1 123.0(8) . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Er1 101.8(2) . . ?
C16 C15 H15A 110(2) . . ?
Er1 C15 H15A 103(2) . . ?
C16 C15 H15B 110(2) . . ?
Er1 C15 H15B 121(2) . . ?
H15A C15 H15B 110(3) . . ?
C17 C16 C21 116.4(4) . . ?
C17 C16 C15 121.4(3) . . ?
C21 C16 C15 122.1(4) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 N1 122.4(3) . . ?
C16 C17 N1 115.8(3) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Er1 95.3(2) . . ?
C25 C24 H24A 112(3) . . ?
Er1 C24 H24A 128(3) . . ?
C25 C24 H24B 116(3) . . ?
Er1 C24 H24B 94(3) . . ?
H24A C24 H24B 110(4) . . ?
C26 C25 C30 115.8(4) . . ?
C26 C25 C24 122.0(4) . . ?
C30 C25 C24 121.7(4) . . ?
C26 C25 Er1 77.4(2) . . ?
C30 C25 Er1 138.7(3) . . ?
C24 C25 Er1 55.4(2) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 N2 122.9(4) . . ?
C25 C26 N2 116.5(4) . . ?
C27 C26 Er1 139.2(3) . . ?
C25 C26 Er1 75.2(2) . . ?
N2 C26 Er1 56.94(17) . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 122.3(5) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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
Er1 C15 2.427(4) . ?
Er1 C24 2.453(4) . ?
Er1 N2 2.517(3) . ?
Er1 N1 2.526(3) . ?
Er1 C1 2.614(3) . ?
Er1 C13 2.616(4) . ?
Er1 C2 2.641(3) . ?
Er1 C8 2.655(4) . ?
Er1 C7 2.678(3) . ?
Er1 C25 2.969(4) . ?
Er1 C26 2.997(4) . ?
N1 C17 1.470(5) . ?
N1 C23 1.474(5) . ?
N1 C22 1.481(5) . ?
N2 C26 1.463(5) . ?
N2 C31 1.483(5) . ?
N2 C32 1.496(5) . ?
C1 C13 1.413(5) . ?
C1 C2 1.420(5) . ?
C1 C14 1.504(5) . ?
C2 C7 1.413(5) . ?
C2 C3 1.500(5) . ?
C3 C4 1.509(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.506(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.531(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.508(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.419(5) . ?
C8 C13 1.406(5) . ?
C8 C9 1.49(2) . ?
C8 C9' 1.55(2) . ?
C9 C10 1.51(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.494(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.54(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.571(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9' C10' 1.539(16) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.507(12) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.522(16) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13 1.502(17) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.482(5) . ?
C15 H15A 0.98(3) . ?
C15 H15B 0.96(3) . ?
C16 C17 1.403(5) . ?
C16 C21 1.410(5) . ?
C17 C18 1.378(5) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.458(6) . ?
C24 H24A 0.99(3) . ?
C24 H24B 0.96(4) . ?
C25 C26 1.415(6) . ?
C25 C30 1.423(6) . ?
C26 C27 1.390(6) . ?
C27 C28 1.379(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C7 -0.6(4) . . . . ?
C14 C1 C2 C7 168.3(3) . . . . ?
Er1 C1 C2 C7 -68.7(2) . . . . ?
C13 C1 C2 C3 -171.4(3) . . . . ?
C14 C1 C2 C3 -2.6(6) . . . . ?
Er1 C1 C2 C3 120.4(4) . . . . ?
C13 C1 C2 Er1 68.1(2) . . . . ?
C14 C1 C2 Er1 -123.0(3) . . . . ?
C7 C2 C3 C4 13.7(5) . . . . ?
C1 C2 C3 C4 -176.6(4) . . . . ?
Er1 C2 C3 C4 -81.7(4) . . . . ?
C2 C3 C4 C5 -45.1(5) . . . . ?
C3 C4 C5 C6 63.3(5) . . . . ?
C4 C5 C6 C7 -44.6(5) . . . . ?
C1 C2 C7 C8 0.8(4) . . . . ?
C3 C2 C7 C8 172.2(3) . . . . ?
Er1 C2 C7 C8 -66.0(2) . . . . ?
C1 C2 C7 C6 -169.1(3) . . . . ?
C3 C2 C7 C6 2.3(5) . . . . ?
Er1 C2 C7 C6 124.0(3) . . . . ?
C1 C2 C7 Er1 66.8(2) . . . . ?
C3 C2 C7 Er1 -121.8(3) . . . . ?
C5 C6 C7 C2 12.8(5) . . . . ?
C5 C6 C7 C8 -154.9(4) . . . . ?
C5 C6 C7 Er1 106.0(4) . . . . ?
C2 C7 C8 C13 -0.8(4) . . . . ?
C6 C7 C8 C13 168.4(4) . . . . ?
Er1 C7 C8 C13 -66.4(2) . . . . ?
C2 C7 C8 C9 -163.6(14) . . . . ?
C6 C7 C8 C9 5.5(15) . . . . ?
Er1 C7 C8 C9 130.7(14) . . . . ?
C2 C7 C8 C9' -173.9(12) . . . . ?
C6 C7 C8 C9' -4.7(13) . . . . ?
Er1 C7 C8 C9' 120.5(12) . . . . ?
C2 C7 C8 Er1 65.6(2) . . . . ?
C6 C7 C8 Er1 -125.2(4) . . . . ?
C13 C8 C9 C10 13(2) . . . . ?
C7 C8 C9 C10 175.0(11) . . . . ?
Er1 C8 C9 C10 -75.2(17) . . . . ?
C8 C9 C10 C11 -43(2) . . . . ?
C9 C10 C11 C12 63(2) . . . . ?
C10 C11 C12 C13 -47(2) . . . . ?
C13 C8 C9' C10' 10(2) . . . . ?
C7 C8 C9' C10' -178.5(11) . . . . ?
Er1 C8 C9' C10' -86.1(15) . . . . ?
C8 C9' C10' C11' -38(2) . . . . ?
C9' C10' C11' C12' 64(2) . . . . ?
C10' C11' C12' C13 -56.1(19) . . . . ?
C7 C8 C13 C1 0.4(4) . . . . ?
C9 C8 C13 C1 166.9(11) . . . . ?
C9' C8 C13 C1 172.5(14) . . . . ?
Er1 C8 C13 C1 -67.7(3) . . . . ?
C7 C8 C13 C12' -175.2(9) . . . . ?
C9' C8 C13 C12' -3.1(16) . . . . ?
Er1 C8 C13 C12' 116.7(9) . . . . ?
C7 C8 C13 C12 -170.1(11) . . . . ?
C9 C8 C13 C12 -3.6(16) . . . . ?
Er1 C8 C13 C12 121.8(11) . . . . ?
C7 C8 C13 Er1 68.1(3) . . . . ?
C9 C8 C13 Er1 -125.4(11) . . . . ?
C9' C8 C13 Er1 -119.8(14) . . . . ?
C2 C1 C13 C8 0.1(4) . . . . ?
C14 C1 C13 C8 -168.2(4) . . . . ?
Er1 C1 C13 C8 68.9(3) . . . . ?
C2 C1 C13 C12' 174.2(12) . . . . ?
C14 C1 C13 C12' 5.9(13) . . . . ?
Er1 C1 C13 C12' -117.0(12) . . . . ?
C2 C1 C13 C12 171.9(10) . . . . ?
C14 C1 C13 C12 3.6(11) . . . . ?
Er1 C1 C13 C12 -119.3(10) . . . . ?
C2 C1 C13 Er1 -68.8(2) . . . . ?
C14 C1 C13 Er1 122.9(4) . . . . ?
C11' C12' C13 C8 24.5(15) . . . . ?
C11' C12' C13 C1 -149.4(9) . . . . ?
C11' C12' C13 Er1 111.6(13) . . . . ?
C11 C12 C13 C8 19.9(18) . . . . ?
C11 C12 C13 C1 -149.8(10) . . . . ?
C11 C12 C13 Er1 120.5(13) . . . . ?
Er1 C15 C16 C17 -39.5(4) . . . . ?
Er1 C15 C16 C21 136.2(3) . . . . ?
C21 C16 C17 C18 2.4(5) . . . . ?
C15 C16 C17 C18 178.3(3) . . . . ?
C21 C16 C17 N1 -176.9(3) . . . . ?
C15 C16 C17 N1 -1.0(5) . . . . ?
C23 N1 C17 C18 -22.6(5) . . . . ?
C22 N1 C17 C18 97.6(4) . . . . ?
Er1 N1 C17 C18 -140.3(3) . . . . ?
C23 N1 C17 C16 156.6(3) . . . . ?
C22 N1 C17 C16 -83.1(4) . . . . ?
Er1 N1 C17 C16 39.0(3) . . . . ?
C16 C17 C18 C19 -2.3(6) . . . . ?
N1 C17 C18 C19 176.9(4) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C19 C20 C21 C16 -1.0(7) . . . . ?
C17 C16 C21 C20 -0.7(6) . . . . ?
C15 C16 C21 C20 -176.6(4) . . . . ?
Er1 C24 C25 C26 41.9(4) . . . . ?
Er1 C24 C25 C30 -130.3(3) . . . . ?
C30 C25 C26 C27 -0.6(6) . . . . ?
C24 C25 C26 C27 -173.2(4) . . . . ?
Er1 C25 C26 C27 -138.9(4) . . . . ?
C30 C25 C26 N2 178.7(3) . . . . ?
C24 C25 C26 N2 6.1(5) . . . . ?
Er1 C25 C26 N2 40.4(3) . . . . ?
C30 C25 C26 Er1 138.4(3) . . . . ?
C24 C25 C26 Er1 -34.3(3) . . . . ?
C31 N2 C26 C27 16.4(5) . . . . ?
C32 N2 C26 C27 -104.2(5) . . . . ?
Er1 N2 C26 C27 130.9(4) . . . . ?
C31 N2 C26 C25 -162.9(3) . . . . ?
C32 N2 C26 C25 76.5(4) . . . . ?
Er1 N2 C26 C25 -48.3(3) . . . . ?
C31 N2 C26 Er1 -114.6(3) . . . . ?
C32 N2 C26 Er1 124.9(3) . . . . ?
C25 C26 C27 C28 0.4(7) . . . . ?
N2 C26 C27 C28 -178.8(4) . . . . ?
Er1 C26 C27 C28 -103.0(6) . . . . ?
C26 C27 C28 C29 -0.6(7) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C28 C29 C30 C25 -1.1(7) . . . . ?
C26 C25 C30 C29 0.9(6) . . . . ?
C24 C25 C30 C29 173.5(4) . . . . ?
Er1 C25 C30 C29 101.5(5) . . . . ?
