#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:36:15 +0100 (vie 08 de nov de 2019) $
#$Revision: 224526 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/08/7700827.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_7700827
loop_
_publ_author_name
'Mączka, Mirosław'
'Gągor, Anna'
'Ptak, Maciej'
'Stefańska, Dagmara'
'Macalik, Lucyna'
'Pikul, Adam'
'Sieradzki, Adam'
_publ_section_title
;
 Structural, phonon, magnetic and optical properties of novel
 perovskite-like frameworks of TriBuMe[M(dca)₃] (TriBuMe =
 tributylmethylammonium; dca = dicyanamide; M = Mn²⁺,
 Fe²⁺, Co²⁺, Ni²⁺).
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13006
_journal_page_last               13016
_journal_paper_doi               10.1039/c9dt02924a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C38 H60 Mn2 N20'
_chemical_formula_weight         906.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-11 deposited with the CCDC.    2019-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.633(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6529(13)
_cell_length_b                   13.2746(6)
_cell_length_c                   20.2864(13)
_cell_measurement_reflns_used    12929
_cell_measurement_temperature    290.00(12)
_cell_measurement_theta_max      29.4560
_cell_measurement_theta_min      3.2790
_cell_volume                     4771.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40475
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       prism
_exptl_crystal_F_000             1673
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9035
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1148P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6975
_reflns_number_total             9035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02924a2.cif
_cod_data_source_block           Phase_II
_cod_depositor_comments
'Adding full bibliography for 7700826--7700827.cif.'
_cod_database_code               7700827
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mn1 Mn 0.52627(3) 0.24759(3) 0.75812(3) 0.03159(17) Uani 1 1 d . . .
Mn2 Mn 0.25622(3) 0.74185(3) 0.52303(3) 0.03048(17) Uani 1 1 d . . .
N1 N 0.2359(2) 0.7403(2) 0.62226(19) 0.0515(8) Uani 1 1 d . . .
N2 N 0.2008(2) 0.7125(3) 0.7222(2) 0.0643(10) Uani 1 1 d . . .
N3 N 0.0781(2) 0.7290(3) 0.7241(2) 0.0560(9) Uani 1 1 d . . .
N4 N 0.1739(2) 0.8644(3) 0.4741(2) 0.0569(9) Uani 1 1 d . . .
N5 N 0.0666(2) 0.9620(3) 0.3934(3) 0.0848(14) Uani 1 1 d . . .
N6 N 0.0617(2) 1.1132(3) 0.32438(19) 0.0563(8) Uani 1 1 d . . .
N7 N 0.35172(19) 0.8511(3) 0.57422(19) 0.0549(8) Uani 1 1 d . . .
N8 N 0.4655(2) 0.9526(3) 0.6194(2) 0.0642(10) Uani 1 1 d . . .
N9 N 0.4932(2) 1.1039(3) 0.6928(2) 0.0591(9) Uani 1 1 d . . .
N10 N 0.2682(2) 0.7480(3) 0.4182(2) 0.0552(9) Uani 1 1 d . . .
N11 N 0.2692(2) 0.7738(3) 0.29982(19) 0.0565(9) Uani 1 1 d . . .
N12 N 0.3725(2) 0.7525(2) 0.26534(19) 0.0508(8) Uani 1 1 d . . .
N13 N 0.3360(2) 0.6160(3) 0.5625(2) 0.0588(9) Uani 1 1 d . . .
N14 N 0.4095(9) 0.4694(10) 0.5694(6) 0.073(4) Uiso 0.400(19) 1 d . . P
N15 N 0.3708(5) 0.4378(6) 0.5622(4) 0.070(3) Uiso 0.600(19) 1 d . . P
N16 N 0.4606(2) 0.3388(3) 0.66210(19) 0.0575(9) Uani 1 1 d . . .
N17 N 0.5884(2) 0.1582(3) 0.85911(19) 0.0560(8) Uani 1 1 d . . .
N18 N 0.6324(3) 0.0545(3) 0.96877(19) 0.0690(11) Uani 1 1 d . . .
N19 N 0.66674(19) -0.1226(3) 0.9778(2) 0.0571(9) Uani 1 1 d . . .
C1 C 0.2724(2) 0.7579(3) 0.3646(2) 0.0415(8) Uani 1 1 d . . .
C2 C 0.3273(2) 0.7616(2) 0.2858(2) 0.0396(8) Uani 1 1 d . . .
C3 C 0.4037(2) 0.9014(3) 0.59753(19) 0.0422(8) Uani 1 1 d . . .
C4 C 0.47670(19) 1.0327(3) 0.65871(19) 0.0397(7) Uani 1 1 d . . .
C5 C 0.1267(2) 0.9138(3) 0.4354(2) 0.0471(9) Uani 1 1 d . . .
C6 C 0.0686(2) 1.0436(3) 0.3577(2) 0.0512(9) Uani 1 1 d . . .
C7 C 0.2143(2) 0.7278(3) 0.6661(2) 0.0412(8) Uani 1 1 d . . .
C8 C 0.1335(2) 0.7230(3) 0.7194(2) 0.0444(8) Uani 1 1 d . . .
C9 C 0.3612(3) 0.5394(4) 0.5685(3) 0.0758(15) Uani 1 1 d . . .
C10 C 0.4261(3) 0.3955(4) 0.6209(2) 0.0690(13) Uani 1 1 d . . .
C11 C 0.6096(2) 0.1055(3) 0.9085(2) 0.0465(8) Uani 1 1 d . . .
C12 C 0.6510(2) -0.0397(3) 0.97058(19) 0.0454(8) Uani 1 1 d . . .
N20 N 0.16769(17) 0.5743(2) 0.09607(17) 0.0467(7) Uani 1 1 d . . .
C13 C 0.1160(2) 0.4858(3) 0.0737(2) 0.0569(10) Uani 1 1 d . . .
H1 H 0.096906 0.474368 0.109387 0.085 Uiso 1 1 calc R U .
H2 H 0.143057 0.427345 0.070418 0.085 Uiso 1 1 calc R U .
H3 H 0.074672 0.498802 0.027000 0.085 Uiso 1 1 calc R U .
C14 C 0.2341(2) 0.5502(3) 0.1694(2) 0.0570(10) Uani 1 1 d . . .
H10 H 0.259644 0.491124 0.162907 0.068 Uiso 1 1 calc R U .
H11 H 0.269524 0.605801 0.182101 0.068 Uiso 1 1 calc R U .
C15 C 0.2159(3) 0.5311(3) 0.2330(2) 0.0576(10) Uani 1 1 d . . .
H6 H 0.195191 0.591985 0.243601 0.069 Uiso 1 1 calc R U .
H7 H 0.177869 0.478819 0.220011 0.069 Uiso 1 1 calc R U .
C16 C 0.2842(3) 0.4996(4) 0.3000(3) 0.0706(13) Uani 1 1 d . . .
H18 H 0.321098 0.553541 0.314133 0.085 Uiso 1 1 calc R U .
H19 H 0.306495 0.441118 0.288250 0.085 Uiso 1 1 calc R U .
C17 C 0.2671(4) 0.4742(4) 0.3643(3) 0.0859(16) Uani 1 1 d . . .
H23 H 0.233094 0.417962 0.351776 0.129 Uiso 1 1 calc R U .
H24 H 0.244234 0.531354 0.375722 0.129 Uiso 1 1 calc R U .
H25 H 0.313122 0.457275 0.405912 0.129 Uiso 1 1 calc R U .
C18 C 0.1273(2) 0.6667(3) 0.1022(2) 0.0550(10) Uani 1 1 d . . .
H4 H 0.163726 0.720916 0.121424 0.066 Uiso 1 1 calc R U .
H5 H 0.107239 0.653731 0.137489 0.066 Uiso 1 1 calc R U .
C19 C 0.0637(2) 0.7018(4) 0.0320(3) 0.0645(11) Uani 1 1 d . . .
H12 H 0.082848 0.711748 -0.004306 0.077 Uiso 1 1 calc R U .
H13 H 0.025494 0.649513 0.014067 0.077 Uiso 1 1 calc R U .
C20 C 0.0279(4) 0.7977(5) 0.0403(3) 0.0927(18) Uani 1 1 d . . .
H16 H 0.012189 0.788324 0.079130 0.111 Uiso 1 1 calc R U .
H17 H 0.066057 0.850095 0.056029 0.111 Uiso 1 1 calc R U .
C21 C -0.0365(3) 0.8336(5) -0.0239(3) 0.0922(18) Uani 1 1 d . . .
H20 H -0.035958 0.804057 -0.066854 0.138 Uiso 1 1 calc R U .
H21 H -0.034142 0.905577 -0.026645 0.138 Uiso 1 1 calc R U .
H22 H -0.082211 0.814778 -0.020737 0.138 Uiso 1 1 calc R U .
C22 C 0.1970(2) 0.5853(3) 0.0382(2) 0.0552(10) Uani 1 1 d . . .
H8 H 0.226802 0.526177 0.040182 0.066 Uiso 1 1 calc R U .
H9 H 0.154083 0.586098 -0.009454 0.066 Uiso 1 1 calc R U .
C23 C 0.2443(3) 0.6773(4) 0.0443(3) 0.0689(12) Uani 1 1 d . . .
H14 H 0.213762 0.737162 0.038009 0.083 Uiso 1 1 calc R U .
H15 H 0.285822 0.679742 0.092830 0.083 Uiso 1 1 calc R U .
C24 C 0.2749(4) 0.6772(6) -0.0113(3) 0.098(2) Uani 1 1 d . . .
H26 H 0.305496 0.737300 -0.003359 0.118 Uiso 1 1 calc R U .
H27 H 0.308660 0.619976 -0.000878 0.118 Uiso 1 1 calc R U .
C25 C 0.2264(5) 0.6736(9) -0.0844(4) 0.166(5) Uani 1 1 d . . .
H36A H 0.206008 0.606919 -0.096998 0.249 Uiso 1 1 calc R U .
H36B H 0.253234 0.690759 -0.112709 0.249 Uiso 1 1 calc R U .
H36C H 0.186011 0.720782 -0.094639 0.249 Uiso 1 1 calc R U .
N21 N 0.08808(19) 0.4018(3) 0.65852(18) 0.0693(11) Uani 1 1 d D . .
C26 C 0.0645(4) 0.4986(4) 0.6096(4) 0.109(2) Uani 1 1 d D . .
C27 C 0.1728(3) 0.3725(7) 0.6934(13) 0.113(9) Uiso 0.320(17) 1 d D . P
C28 C 0.1629(3) 0.4298(5) 0.7240(3) 0.059(2) Uiso 0.680(17) 1 d D . P
C29 C 0.2281(2) 0.4519(4) 0.7100(3) 0.0920(18) Uani 1 1 d D . .
C30 C 0.2999(5) 0.4615(18) 0.7070(8) 0.067(9) Uiso 0.182(13) 1 d D . P
C31 C 0.2939(3) 0.4850(5) 0.7760(3) 0.081(2) Uiso 0.818(13) 1 d D . P
C32 C 0.3613(3) 0.5105(6) 0.7676(4) 0.116(2) Uani 1 1 d D . .
C33 C 0.0987(3) 0.3166(4) 0.6133(3) 0.064(2) Uiso 0.760(13) 1 d D . P
C34 C 0.0258(7) 0.3707(9) 0.5838(6) 0.076(7) Uiso 0.240(13) 1 d D . P
C35 C 0.0320(3) 0.2746(4) 0.5547(3) 0.0854(17) Uani 1 1 d D . .
C36 C -0.0125(12) 0.2490(6) 0.4790(4) 0.068(8) Uiso 0.232(15) 1 d D . P
C37 C 0.0382(4) 0.1839(5) 0.5185(4) 0.089(3) Uiso 0.768(15) 1 d D . P
C38 C -0.0271(3) 0.1456(5) 0.4552(3) 0.0880(17) Uani 1 1 d D . .
C39 C 0.0256(4) 0.3886(6) 0.6799(4) 0.108(2) Uani 1 1 d . . .
C40 C 0.0272(4) 0.2888(5) 0.7196(3) 0.104(2) Uani 1 1 d D . .
C41 C 0.0164(9) 0.2043(13) 0.7593(12) 0.112(10) Uiso 0.313(19) 1 d D . P
C42 C -0.0412(5) 0.2736(7) 0.7301(6) 0.099(4) Uiso 0.687(19) 1 d D . P
C43 C -0.0529(8) 0.1824(7) 0.7641(5) 0.175(5) Uani 1 1 d 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'
Mn Mn 0.3368 0.7283 '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'
H H 0.0000 0.0000 '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
N16 Mn1 N6 89.31(14) . 4_676
N16 Mn1 N17 176.28(13) . .
N6 Mn1 N17 89.01(13) 4_676 .
N16 Mn1 N12 92.73(13) . 3_666
N6 Mn1 N12 93.11(13) 4_676 3_666
N17 Mn1 N12 90.68(13) . 3_666
N16 Mn1 N3 88.58(14) . 2_546
N6 Mn1 N3 93.67(13) 4_676 2_546
N17 Mn1 N3 88.21(14) . 2_546
N12 Mn1 N3 173.11(13) 3_666 2_546
N16 Mn1 N9 92.08(13) . 1_545
N6 Mn1 N9 178.41(14) 4_676 1_545
N17 Mn1 N9 89.64(14) . 1_545
N12 Mn1 N9 86.06(12) 3_666 1_545
N3 Mn1 N9 87.13(13) 2_546 1_545
N13 Mn2 N4 175.28(14) . .
N13 Mn2 N1 92.44(13) . .
N4 Mn2 N1 91.73(13) . .
N13 Mn2 N7 90.05(14) . .
N4 Mn2 N7 92.03(14) . .
N1 Mn2 N7 91.67(13) . .
N13 Mn2 N10 91.28(13) . .
N4 Mn2 N10 84.48(13) . .
N1 Mn2 N10 175.78(13) . .
N7 Mn2 N10 90.31(13) . .
N13 Mn2 N19 85.52(14) . 4_565
N4 Mn2 N19 92.51(15) . 4_565
N1 Mn2 N19 86.98(13) . 4_565
N7 Mn2 N19 175.30(14) . 4_565
N10 Mn2 N19 91.33(14) . 4_565
C7 N1 Mn2 167.2(3) . .
C7 N2 C8 122.3(4) . .
C8 N3 Mn1 175.4(4) . 2_556
C5 N4 Mn2 164.3(3) . .
C5 N5 C6 122.4(4) . .
C6 N6 Mn1 168.9(3) . 4_575
C3 N7 Mn2 173.7(3) . .
C4 N8 C3 121.9(3) . .
C4 N9 Mn1 178.5(3) . 1_565
C1 N10 Mn2 175.1(3) . .
C2 N11 C1 122.4(4) . .
C2 N12 Mn1 169.8(3) . 3_666
C9 N13 Mn2 161.7(4) . .
C9 N14 C10 116.6(9) . .
C10 N15 C9 114.8(7) . .
C10 N16 Mn1 168.9(3) . .
C11 N17 Mn1 169.3(3) . .
C11 N18 C12 120.5(4) . .
C12 N19 Mn2 149.1(3) . 4_666
N10 C1 N11 173.3(4) . .
N12 C2 N11 172.2(4) . .
N7 C3 N8 173.3(4) . .
N9 C4 N8 173.1(4) . .
N4 C5 N5 171.9(4) . .
N6 C6 N5 172.2(4) . .
N1 C7 N2 171.2(4) . .
N3 C8 N2 173.1(4) . .
N13 C9 N14 157.7(9) . .
N13 C9 N15 163.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N16 2.180(3) .
Mn1 N6 2.213(3) 4_676
Mn1 N17 2.221(3) .
Mn1 N12 2.236(3) 3_666
Mn1 N3 2.244(3) 2_546
Mn1 N9 2.252(3) 1_545
Mn2 N13 2.192(3) .
Mn2 N4 2.204(3) .
Mn2 N1 2.215(3) .
Mn2 N7 2.240(3) .
Mn2 N10 2.241(3) .
Mn2 N19 2.246(3) 4_565
N1 C7 1.151(5) .
N2 C7 1.290(5) .
N2 C8 1.308(5) .
N3 C8 1.136(5) .
N4 C5 1.131(5) .
N5 C5 1.288(5) .
N5 C6 1.314(5) .
N6 C6 1.118(5) .
N7 C3 1.137(5) .
N8 C4 1.290(5) .
N8 C3 1.293(5) .
N9 C4 1.132(5) .
N10 C1 1.132(5) .
N11 C2 1.300(5) .
N11 C1 1.305(5) .
N12 C2 1.139(5) .
N13 C9 1.115(5) .
N14 N15 0.824(12) .
N14 C9 1.323(12) .
N14 C10 1.365(12) .
N15 C10 1.340(8) .
N15 C9 1.375(9) .
N16 C10 1.110(5) .
N17 C11 1.144(5) .
N18 C11 1.295(5) .
N18 C12 1.300(5) .
N19 C12 1.136(5) .
N20 C18 1.495(5) .
N20 C13 1.490(5) .
N20 C22 1.522(5) .
N20 C14 1.530(5) .
C13 H1 0.9600 .
C13 H2 0.9600 .
C13 H3 0.9600 .
C14 C15 1.501(6) .
C14 H10 0.9700 .
C14 H11 0.9700 .
C15 C16 1.498(7) .
C15 H6 0.9700 .
C15 H7 0.9700 .
C16 C17 1.519(7) .
C16 H18 0.9700 .
C16 H19 0.9700 .
C17 H23 0.9600 .
C17 H24 0.9600 .
C17 H25 0.9600 .
C18 C19 1.506(6) .
C18 H4 0.9700 .
C18 H5 0.9700 .
C19 C20 1.500(7) .
C19 H12 0.9700 .
C19 H13 0.9700 .
C20 C21 1.449(7) .
C20 H16 0.9700 .
C20 H17 0.9700 .
C21 H20 0.9600 .
C21 H21 0.9600 .
C21 H22 0.9600 .
C22 C23 1.506(6) .
C22 H8 0.9700 .
C22 H9 0.9700 .
C23 C24 1.491(7) .
C23 H14 0.9700 .
C23 H15 0.9700 .
C24 C25 1.374(9) .
C24 H26 0.9700 .
C24 H27 0.9700 .
C25 H36A 0.9600 .
C25 H36B 0.9600 .
C25 H36C 0.9600 .
N21 C39 1.479(7) .
N21 C33 1.526(4) .
N21 C34 1.536(5) .
N21 C28 1.541(4) .
N21 C27 1.550(5) .
N21 C26 1.567(4) .
C27 C29 1.445(5) .
C28 C29 1.458(4) .
C29 C30 1.445(5) .
C29 C31 1.471(5) .
C30 C32 1.451(5) .
C31 C32 1.446(5) .
C33 C35 1.447(4) .
C34 C35 1.433(5) .
C35 C37 1.442(4) .
C35 C36 1.440(5) .
C36 C38 1.442(5) .
C37 C38 1.458(5) .
C40 C41 1.450(5) .
C40 C42 1.463(5) .
C41 C42 1.377(19) .
C41 C43 1.436(5) .
C42 C43 1.461(5) .
