#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:48:09 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704205.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_7704205
loop_
_publ_author_name
'Dawkins, Michael J. C.'
'Simonov, Alexandr N.'
'Jones, Cameron'
_publ_section_title
;
 2,6-Diiminopyridine complexes of group 2 metals: synthesis,
 characterisation and redox behaviour.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6627
_journal_page_last               6634
_journal_paper_doi               10.1039/d0dt01278e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C43 H47 I Mg N3'
_chemical_formula_weight         757.04
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.74(3)
_cell_angle_beta                 100.95(3)
_cell_angle_gamma                109.95(3)
_cell_formula_units_Z            4
_cell_length_a                   11.024(2)
_cell_length_b                   14.654(3)
_cell_length_c                   26.069(5)
_cell_measurement_reflns_used    14091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.94
_cell_volume                     3794.7(17)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54901
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.942
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         14091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0446
_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)+(0.0385P)²+5.7032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10718
_reflns_number_total             14091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01278e2.cif
_cod_data_source_block           Cj1410
_cod_depositor_comments
'Adding full bibliography for 7704198--7704205.cif.'
_cod_original_cell_volume        3794.7(15)
_cod_database_code               7704205
_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   0.991
_shelx_estimated_absorpt_t_max   0.999
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
I1 I 0.68245(3) 0.58501(2) 0.39795(2) 0.02698(7) Uani 1 1 d . . . . .
Mg1 Mg 0.49080(12) 0.61203(9) 0.33085(5) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.4020(3) 0.6788(2) 0.28135(11) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.3230(3) 0.7241(2) 0.29888(14) 0.0169(7) Uani 1 1 d . . . . .
I2 I 1.21226(4) 1.02712(2) -0.10590(2) 0.04384(10) Uani 1 1 d . . . . .
Mg2 Mg 1.11792(12) 0.84335(9) -0.16272(5) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.3951(3) 0.6809(2) 0.37969(12) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.2436(4) 0.7567(3) 0.26307(15) 0.0195(7) Uani 1 1 d . . . . .
H2 H 0.186780 0.786368 0.275098 0.023 Uiso 1 1 calc R U . . .
N3 N 0.5104(3) 0.5557(2) 0.25133(12) 0.0165(6) Uani 1 1 d . . . . .
C3 C 0.2486(4) 0.7455(3) 0.20990(15) 0.0215(8) Uani 1 1 d . . . . .
H3 H 0.196946 0.769019 0.185521 0.026 Uiso 1 1 calc R U . . .
N4 N 1.0402(3) 0.7042(2) -0.20805(12) 0.0162(6) Uani 1 1 d . . . . .
C4 C 0.3300(3) 0.6993(3) 0.19227(14) 0.0184(7) Uani 1 1 d . . . . .
H4 H 0.335363 0.691762 0.156095 0.022 Uiso 1 1 calc R U . . .
N5 N 1.0664(3) 0.7468(2) -0.10616(12) 0.0177(6) Uani 1 1 d . . . . .
C5 C 0.4028(3) 0.6647(2) 0.22887(14) 0.0169(7) Uani 1 1 d . . . . .
N6 N 1.1342(3) 0.8630(2) -0.24311(12) 0.0198(6) Uani 1 1 d . . . . .
C6 C 0.3254(3) 0.7278(2) 0.35495(14) 0.0181(7) Uani 1 1 d . . . . .
C7 C 0.2487(4) 0.7776(3) 0.38036(14) 0.0206(8) Uani 1 1 d . . . . .
C8 C 0.1560(4) 0.7245(3) 0.40652(15) 0.0250(8) Uani 1 1 d . . . . .
H8 H 0.147058 0.658650 0.409286 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0775(4) 0.7675(3) 0.42836(16) 0.0317(9) Uani 1 1 d . . . . .
H9 H 0.015228 0.730787 0.445908 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0893(4) 0.8622(3) 0.42472(17) 0.0363(10) Uani 1 1 d . . . . .
H10 H 0.035235 0.891146 0.439664 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1798(4) 0.9159(3) 0.39932(17) 0.0347(10) Uani 1 1 d . . . . .
H11 H 0.187963 0.981841 0.397107 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2592(4) 0.8745(3) 0.37695(16) 0.0269(9) Uani 1 1 d . . . . .
H12 H 0.320648 0.911927 0.359344 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4318(4) 0.7014(3) 0.43710(14) 0.0193(7) Uani 1 1 d . . . . .
C14 C 0.3761(4) 0.6281(3) 0.46484(15) 0.0212(8) Uani 1 1 d . . . . .
C15 C 0.4230(4) 0.6479(3) 0.51993(16) 0.0281(9) Uani 1 1 d . . . . .
H15 H 0.387342 0.598446 0.538976 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5207(4) 0.7384(3) 0.54774(16) 0.0323(9) Uani 1 1 d . . . . .
H16 H 0.550568 0.751411 0.585613 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5749(4) 0.8098(3) 0.51987(16) 0.0315(9) Uani 1 1 d . . . . .
H17 H 0.641381 0.872078 0.539208 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5347(4) 0.7929(3) 0.46458(16) 0.0261(8) Uani 1 1 d . . . . .
C19 C 0.2673(4) 0.5274(3) 0.43599(16) 0.0259(8) Uani 1 1 d . . . . .
H19 H 0.235279 0.530905 0.398024 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1468(4) 0.5001(3) 0.46041(17) 0.0309(9) Uani 1 1 d . . . . .
H20A H 0.174324 0.491519 0.496884 0.046 Uiso 1 1 calc R U . . .
H20B H 0.077095 0.437935 0.438576 0.046 Uiso 1 1 calc R U . . .
H20C H 0.111945 0.553368 0.461365 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3226(4) 0.4443(3) 0.43552(18) 0.0335(10) Uani 1 1 d . . . . .
H21A H 0.399326 0.461168 0.419797 0.050 Uiso 1 1 calc R U . . .
H21B H 0.253141 0.381590 0.414221 0.050 Uiso 1 1 calc R U . . .
H21C H 0.350702 0.437145 0.472258 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6065(4) 0.8710(3) 0.43598(17) 0.0308(9) Uani 1 1 d . . . . .
H22 H 0.563899 0.846013 0.396744 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5943(5) 0.9714(3) 0.45272(19) 0.0379(10) Uani 1 1 d . . . . .
H23A H 0.500070 0.961219 0.448491 0.057 Uiso 1 1 calc R U . . .
H23B H 0.631989 1.016084 0.430123 0.057 Uiso 1 1 calc R U . . .
H23C H 0.643107 1.000849 0.490242 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7534(4) 0.8844(3) 0.4449(2) 0.0412(11) Uani 1 1 d . . . . .
H24A H 0.798521 0.911041 0.483020 0.062 Uiso 1 1 calc R U . . .
H24B H 0.795980 0.930852 0.424009 0.062 Uiso 1 1 calc R U . . .
H24C H 0.759724 0.820069 0.433559 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4761(3) 0.6021(2) 0.21443(14) 0.0167(7) Uani 1 1 d . . . . .
C26 C 0.5078(3) 0.5976(3) 0.16168(14) 0.0179(7) Uani 1 1 d . . . . .
C27 C 0.4841(4) 0.5073(3) 0.12769(14) 0.0202(8) Uani 1 1 d . . . . .
H27 H 0.442716 0.446226 0.137508 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5211(4) 0.5072(3) 0.07969(15) 0.0247(8) Uani 1 1 d . . . . .
H28 H 0.505413 0.445947 0.056806 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5807(4) 0.5961(3) 0.06498(16) 0.0279(9) Uani 1 1 d . . . . .
H29 H 0.606038 0.595464 0.032117 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6034(4) 0.6853(3) 0.09783(15) 0.0255(8) Uani 1 1 d . . . . .
H30 H 0.643740 0.745927 0.087431 0.031 Uiso 1 1 calc R U . . .
C31 C 0.5677(4) 0.6867(3) 0.14597(15) 0.0217(8) Uani 1 1 d . . . . .
H31 H 0.583787 0.748412 0.168498 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5708(4) 0.4852(3) 0.23899(14) 0.0180(7) Uani 1 1 d . . . . .
C33 C 0.4925(4) 0.3841(3) 0.23321(15) 0.0198(8) Uani 1 1 d . . . . .
C34 C 0.5452(4) 0.3129(3) 0.21943(16) 0.0249(8) Uani 1 1 d . . . . .
H34 H 0.493342 0.244384 0.215277 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6732(4) 0.3416(3) 0.21175(16) 0.0249(8) Uani 1 1 d . . . . .
H35 H 0.707502 0.292731 0.201170 0.030 Uiso 1 1 calc R U . . .
C36 C 0.7503(4) 0.4413(3) 0.21954(16) 0.0241(8) Uani 1 1 d . . . . .
H36 H 0.838888 0.460213 0.215577 0.029 Uiso 1 1 calc R U . . .
C37 C 0.7018(4) 0.5150(3) 0.23304(14) 0.0192(7) Uani 1 1 d . . . . .
C38 C 0.3529(4) 0.3517(3) 0.24206(17) 0.0281(9) Uani 1 1 d . . . . .
H38 H 0.316821 0.403888 0.234417 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3586(5) 0.3458(4) 0.2999(2) 0.0472(13) Uani 1 1 d . . . . .
H39A H 0.394052 0.295260 0.308538 0.071 Uiso 1 1 calc R U . . .
H39B H 0.268693 0.327776 0.305507 0.071 Uiso 1 1 calc R U . . .
H39C H 0.416814 0.410496 0.323168 0.071 Uiso 1 1 calc R U . . .
C40 C 0.2547(4) 0.2514(3) 0.20506(17) 0.0304(9) Uani 1 1 d . . . . .
H40A H 0.285165 0.198168 0.213109 0.046 Uiso 1 1 calc R U . . .
H40B H 0.251225 0.255324 0.167611 0.046 Uiso 1 1 calc R U . . .
H40C H 0.165559 0.237085 0.211047 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7937(4) 0.6235(3) 0.24184(15) 0.0211(8) Uani 1 1 d . . . . .
H41 H 0.739552 0.665461 0.245537 0.025 Uiso 1 1 calc R U . . .
C42 C 0.9038(4) 0.6536(3) 0.29344(16) 0.0264(8) Uani 1 1 d . . . . .
H42A H 0.863773 0.644779 0.323822 0.040 Uiso 1 1 calc R U . . .
H42B H 0.961931 0.723458 0.298500 0.040 Uiso 1 1 calc R U . . .
H42C H 0.956410 0.611793 0.291100 0.040 Uiso 1 1 calc R U . . .
C43 C 0.8559(4) 0.6441(3) 0.19455(16) 0.0273(9) Uani 1 1 d . . . . .
H43A H 0.921022 0.612499 0.193901 0.041 Uiso 1 1 calc R U . . .
H43B H 0.900544 0.716012 0.198576 0.041 Uiso 1 1 calc R U . . .
H43C H 0.785669 0.616957 0.161020 0.041 Uiso 1 1 calc R U . . .
C44 C 0.9822(3) 0.6259(2) -0.18592(14) 0.0158(7) Uani 1 1 d . . . . .
C45 C 0.9079(3) 0.5318(3) -0.21808(14) 0.0171(7) Uani 1 1 d . . . . .
H45 H 0.867978 0.477594 -0.202601 0.021 Uiso 1 1 calc R U . . .
C46 C 0.8926(4) 0.5177(3) -0.27320(15) 0.0212(8) Uani 1 1 d . . . . .
H46 H 0.838251 0.454539 -0.295785 0.025 Uiso 1 1 calc R U . . .
C47 C 0.9578(4) 0.5970(3) -0.29518(15) 0.0215(8) Uani 1 1 d . . . . .
H47 H 0.952334 0.587674 -0.332450 0.026 Uiso 1 1 calc R U . . .
C48 C 1.0303(3) 0.6892(3) -0.26156(14) 0.0176(7) Uani 1 1 d . . . . .
C49 C 1.0074(3) 0.6517(2) -0.12816(14) 0.0169(7) Uani 1 1 d . . . . .
C50 C 0.9739(4) 0.5689(3) -0.09954(13) 0.0182(7) Uani 1 1 d . . . . .
C51 C 0.8597(4) 0.5407(3) -0.08093(15) 0.0237(8) Uani 1 1 d . . . . .
H51 H 0.804777 0.578506 -0.083609 0.028 Uiso 1 1 calc R U . . .
C52 C 0.8247(4) 0.4577(3) -0.05840(16) 0.0276(9) Uani 1 1 d . . . . .
H52 H 0.746546 0.439684 -0.045529 0.033 Uiso 1 1 calc R U . . .
C53 C 0.9029(4) 0.4013(3) -0.05459(15) 0.0285(9) Uani 1 1 d . . . . .
H53 H 0.879073 0.344844 -0.038942 0.034 Uiso 1 1 calc R U . . .
C54 C 1.0155(5) 0.4274(3) -0.07361(16) 0.0314(9) Uani 1 1 d . . . . .
H54 H 1.069060 0.388514 -0.071352 0.038 Uiso 1 1 calc R U . . .
C55 C 1.0512(4) 0.5105(3) -0.09616(16) 0.0268(9) Uani 1 1 d . . . . .
H55 H 1.128786 0.527694 -0.109376 0.032 Uiso 1 1 calc R U . . .
C56 C 1.1113(4) 0.7833(2) -0.04914(14) 0.0179(7) Uani 1 1 d . . . . .
C57 C 1.0271(4) 0.8074(3) -0.01984(15) 0.0207(8) Uani 1 1 d . . . . .
C58 C 1.0797(4) 0.8517(3) 0.03413(16) 0.0271(9) Uani 1 1 d . . . . .
H58 H 1.023780 0.867471 0.054432 0.033 Uiso 1 1 calc R U . . .
C59 C 1.2115(4) 0.8734(3) 0.05897(16) 0.0307(9) Uani 1 1 d . . . . .
H59 H 1.245508 0.903641 0.095994 0.037 Uiso 1 1 calc R U . . .
C60 C 1.2942(4) 0.8508(3) 0.02969(16) 0.0293(9) Uani 1 1 d . . . . .
H60 H 1.384959 0.866255 0.046957 0.035 Uiso 1 1 calc R U . . .
C61 C 1.2466(4) 0.8061(3) -0.02435(16) 0.0227(8) Uani 1 1 d . . . . .
C62 C 0.8826(4) 0.7890(3) -0.04674(16) 0.0227(8) Uani 1 1 d . . . . .
H62 H 0.857247 0.743391 -0.082520 0.027 Uiso 1 1 calc R U . . .
C63 C 0.7868(4) 0.7389(3) -0.01412(18) 0.0355(10) Uani 1 1 d . . . . .
H63A H 0.806018 0.784286 0.020239 0.053 Uiso 1 1 calc R U . . .
H63B H 0.798662 0.677748 -0.007764 0.053 Uiso 1 1 calc R U . . .
H63C H 0.694658 0.722867 -0.034016 0.053 Uiso 1 1 calc R U . . .
C64 C 0.8671(4) 0.8857(3) -0.05554(19) 0.0326(10) Uani 1 1 d . . . . .
H64A H 0.888279 0.930565 -0.020844 0.049 Uiso 1 1 calc R U . . .
H64B H 0.775086 0.871290 -0.074921 0.049 Uiso 1 1 calc R U . . .
H64C H 0.928158 0.917225 -0.076499 0.049 Uiso 1 1 calc R U . . .
C65 C 1.3405(4) 0.7838(3) -0.05504(18) 0.0297(9) Uani 1 1 d . . . . .
H65 H 1.288392 0.752515 -0.092960 0.036 Uiso 1 1 calc R U . . .
C66 C 1.3946(6) 0.7099(4) -0.0333(2) 0.0532(14) Uani 1 1 d . . . . .
H66A H 1.450084 0.739920 0.003295 0.080 Uiso 1 1 calc R U . . .
H66B H 1.448356 0.692711 -0.056012 0.080 Uiso 1 1 calc R U . . .
H66C H 1.319998 0.649694 -0.033287 0.080 Uiso 1 1 calc R U . . .
C67 C 1.4573(5) 0.8773(4) -0.0556(3) 0.0541(14) Uani 1 1 d . . . . .
H67A H 1.423185 0.927154 -0.066614 0.081 Uiso 1 1 calc R U . . .
H67B H 1.505816 0.860427 -0.080800 0.081 Uiso 1 1 calc R U . . .
H67C H 1.517603 0.904254 -0.019626 0.081 Uiso 1 1 calc R U . . .
C68 C 1.0972(3) 0.7799(3) -0.27949(14) 0.0183(7) Uani 1 1 d . . . . .
C69 C 1.1246(4) 0.7696(3) -0.33322(15) 0.0235(8) Uani 1 1 d . . . . .
C70 C 1.0966(4) 0.8253(3) -0.37024(16) 0.0293(9) Uani 1 1 d . . . . .
H70 H 1.054774 0.870509 -0.362264 0.035 Uiso 1 1 calc R U . . .
C71 C 1.1307(5) 0.8140(3) -0.41875(17) 0.0360(10) Uani 1 1 d . . . . .
H71 H 1.111219 0.851493 -0.443895 0.043 Uiso 1 1 calc R U . . .
C72 C 1.1920(5) 0.7493(3) -0.43099(17) 0.0364(10) Uani 1 1 d . . . . .
H72 H 1.214720 0.742681 -0.464293 0.044 Uiso 1 1 calc R U . . .
C73 C 1.2203(4) 0.6943(3) -0.39515(17) 0.0338(10) Uani 1 1 d . . . . .
H73 H 1.262904 0.649774 -0.403561 0.041 Uiso 1 1 calc R U . . .
C74 C 1.1864(4) 0.7039(3) -0.34626(15) 0.0269(9) Uani 1 1 d . . . . .
H74 H 1.205460 0.665325 -0.321633 0.032 Uiso 1 1 calc R U . . .
C75 C 1.1897(4) 0.9564(3) -0.25792(14) 0.0196(8) Uani 1 1 d . . . . .
C76 C 1.1080(4) 1.0117(3) -0.26420(17) 0.0284(9) Uani 1 1 d . . . . .
C77 C 1.1572(4) 1.1008(3) -0.28109(19) 0.0331(10) Uani 1 1 d . . . . .
H77 H 1.102597 1.138273 -0.287102 0.040 Uiso 1 1 calc R U . . .
C78 C 1.2831(4) 1.1351(3) -0.28917(17) 0.0294(9) Uani 1 1 d . . . . .
H78 H 1.313916 1.195075 -0.301406 0.035 Uiso 1 1 calc R U . . .
C79 C 1.3652(4) 1.0827(3) -0.27956(16) 0.0267(9) Uani 1 1 d . . . . .
H79 H 1.453433 1.108579 -0.283818 0.032 Uiso 1 1 calc R U . . .
C80 C 1.3202(4) 0.9923(3) -0.26369(15) 0.0218(8) Uani 1 1 d . . . . .
C81 C 0.9687(4) 0.9735(3) -0.2552(2) 0.0391(11) Uani 1 1 d . . . . .
H81 H 0.970475 0.932907 -0.227345 0.047 Uiso 1 1 calc R U . . .
C82 C 0.8666(5) 0.9050(4) -0.3057(2) 0.0580(16) Uani 1 1 d . . . . .
H82A H 0.876216 0.937488 -0.335999 0.087 Uiso 1 1 calc R U . . .
H82B H 0.776515 0.890620 -0.300777 0.087 Uiso 1 1 calc R U . . .
H82C H 0.881445 0.842771 -0.312847 0.087 Uiso 1 1 calc R U . . .
C83 C 0.9262(6) 1.0567(4) -0.2339(3) 0.073(2) Uani 1 1 d . . . . .
H83A H 0.991192 1.098046 -0.200620 0.109 Uiso 1 1 calc R U . . .
H83B H 0.838146 1.027978 -0.227038 0.109 Uiso 1 1 calc R U . . .
H83C H 0.922023 1.097657 -0.260507 0.109 Uiso 1 1 calc R U . . .
C84 C 1.4140(4) 0.9377(3) -0.25116(16) 0.0259(8) Uani 1 1 d . . . . .
H84 H 1.358944 0.868607 -0.249434 0.031 Uiso 1 1 calc R U . . .
C85 C 1.4896(5) 0.9304(3) -0.29454(19) 0.0379(11) Uani 1 1 d . . . . .
H85A H 1.425981 0.904095 -0.329800 0.057 Uiso 1 1 calc R U . . .
H85B H 1.537093 0.885816 -0.287867 0.057 Uiso 1 1 calc R U . . .
H85C H 1.553823 0.996567 -0.293563 0.057 Uiso 1 1 calc R U . . .
C86 C 1.5121(4) 0.9884(3) -0.19629(18) 0.0352(10) Uani 1 1 d . . . . .
H86A H 1.567887 1.056303 -0.197030 0.053 Uiso 1 1 calc R U . . .
H86B H 1.568808 0.950796 -0.187685 0.053 Uiso 1 1 calc R U . . .
H86C H 1.462365 0.990592 -0.169026 0.053 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 Mg1 N2 76.04(12) . . ?
N1 Mg1 N3 75.66(12) . . ?
N2 Mg1 N3 150.11(12) . . ?
N1 Mg1 I1 158.90(10) . . ?
N2 Mg1 I1 106.27(9) . . ?
N3 Mg1 I1 103.59(9) . . ?
C5 N1 C1 119.8(3) . . ?
C5 N1 Mg1 120.1(2) . . ?
C1 N1 Mg1 119.2(2) . . ?
N1 C1 C2 120.4(3) . . ?
N1 C1 C6 113.7(3) . . ?
C2 C1 C6 125.8(3) . . ?
N4 Mg2 N6 75.35(12) . . ?
N4 Mg2 N5 75.47(12) . . ?
N6 Mg2 N5 150.73(12) . . ?
N4 Mg2 I2 177.68(11) . . ?
N6 Mg2 I2 103.47(9) . . ?
N5 Mg2 I2 105.77(9) . . ?
C6 N2 C13 119.1(3) . . ?
C6 N2 Mg1 115.2(2) . . ?
C13 N2 Mg1 123.3(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C25 N3 C32 119.6(3) . . ?
C25 N3 Mg1 113.6(2) . . ?
C32 N3 Mg1 126.3(2) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C48 N4 C44 119.9(3) . . ?
C48 N4 Mg2 120.3(2) . . ?
C44 N4 Mg2 119.3(2) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C49 N5 C56 122.3(3) . . ?
C49 N5 Mg2 114.6(2) . . ?
C56 N5 Mg2 122.5(2) . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C25 113.7(3) . . ?
C4 C5 C25 124.2(3) . . ?
C68 N6 C75 118.8(3) . . ?
C68 N6 Mg2 115.4(2) . . ?
C75 N6 Mg2 125.7(2) . . ?
N2 C6 C1 115.5(3) . . ?
N2 C6 C7 124.3(3) . . ?
C1 C6 C7 120.1(3) . . ?
C12 C7 C8 118.2(3) . . ?
C12 C7 C6 122.5(3) . . ?
C8 C7 C6 119.2(3) . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 120.9(3) . . ?
C14 C13 N2 120.6(3) . . ?
C18 C13 N2 118.1(3) . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 C19 119.2(3) . . ?
C13 C14 C19 122.1(3) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 117.8(4) . . ?
C17 C18 C22 119.2(4) . . ?
C13 C18 C22 122.9(3) . . ?
C14 C19 C20 112.9(3) . . ?
C14 C19 C21 111.1(3) . . ?
C20 C19 C21 109.1(3) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 110.7(4) . . ?
C18 C22 C23 112.7(3) . . ?
C24 C22 C23 110.3(4) . . ?
C18 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C5 115.5(3) . . ?
N3 C25 C26 125.6(3) . . ?
C5 C25 C26 118.9(3) . . ?
C27 C26 C31 118.9(3) . . ?
C27 C26 C25 122.2(3) . . ?
C31 C26 C25 118.9(3) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 121.0(3) . . ?
C37 C32 N3 122.1(3) . . ?
C33 C32 N3 116.9(3) . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 C38 119.9(3) . . ?
C32 C33 C38 121.2(3) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 118.0(3) . . ?
C36 C37 C41 118.7(3) . . ?
C32 C37 C41 123.3(3) . . ?
C39 C38 C33 110.2(3) . . ?
C39 C38 C40 109.6(3) . . ?
C33 C38 C40 113.6(3) . . ?
C39 C38 H38 107.8 . . ?
C33 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 110.5(3) . . ?
C37 C41 C43 112.0(3) . . ?
C42 C41 C43 109.8(3) . . ?
C37 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C45 120.5(3) . . ?
N4 C44 C49 113.9(3) . . ?
C45 C44 C49 125.6(3) . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 118.7(3) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
N4 C48 C47 121.7(3) . . ?
N4 C48 C68 113.7(3) . . ?
C47 C48 C68 124.5(3) . . ?
N5 C49 C44 115.7(3) . . ?
N5 C49 C50 126.4(3) . . ?
C44 C49 C50 117.7(3) . . ?
C51 C50 C55 118.3(3) . . ?
C51 C50 C49 122.0(3) . . ?
C55 C50 C49 119.4(3) . . ?
C50 C51 C52 120.8(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 120.3(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C50 120.6(4) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
C57 C56 C61 120.6(3) . . ?
C57 C56 N5 120.8(3) . . ?
C61 C56 N5 118.0(3) . . ?
C58 C57 C56 118.4(4) . . ?
C58 C57 C62 120.1(3) . . ?
C56 C57 C62 121.4(3) . . ?
C59 C58 C57 121.5(4) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C61 121.2(4) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C56 118.5(4) . . ?
C60 C61 C65 119.6(4) . . ?
C56 C61 C65 121.9(3) . . ?
C64 C62 C57 111.1(3) . . ?
C64 C62 C63 109.7(3) . . ?
C57 C62 C63 111.7(3) . . ?
C64 C62 H62 108.1 . . ?
C57 C62 H62 108.1 . . ?
C63 C62 H62 108.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 C66 111.7(4) . . ?
C61 C65 C67 112.8(3) . . ?
C66 C65 C67 109.3(4) . . ?
C61 C65 H65 107.6 . . ?
C66 C65 H65 107.6 . . ?
C67 C65 H65 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N6 C68 C48 114.1(3) . . ?
N6 C68 C69 127.2(3) . . ?
C48 C68 C69 118.5(3) . . ?
C74 C69 C70 118.8(4) . . ?
C74 C69 C68 117.9(3) . . ?
C70 C69 C68 123.3(4) . . ?
C71 C70 C69 119.5(4) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C72 C71 C70 121.2(4) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C73 C72 C71 120.1(4) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 119.8(4) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C73 C74 C69 120.7(4) . . ?
C73 C74 H74 119.7 . . ?
C69 C74 H74 119.7 . . ?
C80 C75 C76 121.8(3) . . ?
C80 C75 N6 121.7(3) . . ?
C76 C75 N6 116.4(3) . . ?
C77 C76 C75 117.6(4) . . ?
C77 C76 C81 121.4(4) . . ?
C75 C76 C81 121.0(3) . . ?
C78 C77 C76 121.2(4) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C79 120.3(4) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C80 120.9(4) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C75 118.0(4) . . ?
C79 C80 C84 120.1(3) . . ?
C75 C80 C84 121.9(3) . . ?
C76 C81 C83 112.9(4) . . ?
C76 C81 C82 111.2(4) . . ?
C83 C81 C82 110.9(5) . . ?
C76 C81 H81 107.2 . . ?
C83 C81 H81 107.2 . . ?
C82 C81 H81 107.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 C86 110.0(3) . . ?
C80 C84 C85 112.5(3) . . ?
C86 C84 C85 110.6(3) . . ?
C80 C84 H84 107.9 . . ?
C86 C84 H84 107.9 . . ?
C85 C84 H84 107.9 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 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
I1 Mg1 2.6520(15) . ?
Mg1 N1 2.023(3) . ?
Mg1 N2 2.155(3) . ?
Mg1 N3 2.204(3) . ?
N1 C5 1.358(4) . ?
N1 C1 1.368(4) . ?
C1 C2 1.401(5) . ?
C1 C6 1.450(5) . ?
I2 Mg2 2.6375(16) . ?
Mg2 N4 2.015(3) . ?
Mg2 N6 2.186(3) . ?
Mg2 N5 2.197(3) . ?
N2 C6 1.330(5) . ?
N2 C13 1.435(5) . ?
C2 C3 1.387(5) . ?
C2 H2 0.9500 . ?
N3 C25 1.321(4) . ?
N3 C32 1.440(4) . ?
C3 C4 1.402(5) . ?
C3 H3 0.9500 . ?
N4 C48 1.360(5) . ?
N4 C44 1.370(4) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
N5 C49 1.312(4) . ?
N5 C56 1.437(5) . ?
C5 C25 1.471(5) . ?
N6 C68 1.323(5) . ?
N6 C75 1.434(4) . ?
C6 C7 1.481(5) . ?
C7 C12 1.401(5) . ?
C7 C8 1.407(5) . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.407(5) . ?
C13 C18 1.412(5) . ?
C14 C15 1.385(5) . ?
C14 C19 1.527(5) . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.525(5) . ?
C19 C20 1.536(5) . ?
C19 C21 1.537(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.530(6) . ?
C22 C23 1.535(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.480(5) . ?
C26 C27 1.402(5) . ?
C26 C31 1.402(5) . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.404(5) . ?
C32 C33 1.408(5) . ?
C33 C34 1.395(5) . ?
C33 C38 1.521(5) . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C41 1.523(5) . ?
C38 C39 1.513(6) . ?
C38 C40 1.549(6) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.527(5) . ?
C41 C43 1.537(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.391(5) . ?
C44 C49 1.450(5) . ?
C45 C46 1.393(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.401(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(5) . ?
C47 H47 0.9500 . ?
C48 C68 1.470(5) . ?
C49 C50 1.485(5) . ?
C50 C51 1.386(5) . ?
C50 C55 1.399(5) . ?
C51 C52 1.389(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.410(5) . ?
C56 C61 1.411(5) . ?
C57 C58 1.387(5) . ?
C57 C62 1.528(5) . ?
C58 C59 1.379(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.387(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(6) . ?
C60 H60 0.9500 . ?
C61 C65 1.515(5) . ?
C62 C64 1.525(5) . ?
C62 C63 1.535(5) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.524(6) . ?
C65 C67 1.531(6) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.487(5) . ?
C69 C74 1.398(6) . ?
C69 C70 1.402(5) . ?
C70 C71 1.390(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.377(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.373(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.398(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.398(5) . ?
C75 C76 1.405(5) . ?
C76 C77 1.398(5) . ?
C76 C81 1.521(6) . ?
C77 C78 1.374(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.396(5) . ?
C79 H79 0.9500 . ?
C80 C84 1.524(5) . ?
C81 C83 1.522(7) . ?
C81 C82 1.523(8) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C86 1.532(6) . ?
C84 C85 1.540(6) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
