#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:18:15 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557546.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_1557546
loop_
_publ_author_name
'Yuvaraj, K.'
'Douair, Iskander'
'Jones, Dafydd D. L.'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Sterically controlled reductive oligomerisations of CO by activated
 magnesium(i) compounds: deltate vs. ethenediolate formation
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              3516
_journal_page_last               3522
_journal_paper_doi               10.1039/D0SC00836B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C137.5 H189.63 I0.04 Mg2 N4 O0.13'
_chemical_formula_weight         1953.69
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.8060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.20670(10)
_cell_length_b                   26.32970(10)
_cell_length_c                   25.8355(2)
_cell_measurement_reflns_used    44759
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.3130
_cell_measurement_theta_min      3.0260
_cell_volume                     11916.66(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            121487
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_min         6.496
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       block
_exptl_crystal_F_000             4278
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         22115
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0793P)²+14.0401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18619
_reflns_number_total             22115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00836b2.cif
_cod_data_source_block           cj1398
_cod_depositor_comments
;Adding full bibliography for 1557543--1557552.cif.

 Adding full bibliography for 1557543--1557552.cif.
;
_cod_original_cell_volume        11916.66(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C137.50 H189.63 I0.04 Mg2 N4 O0.13'
_cod_database_code               1557546
_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   0.870
_shelx_estimated_absorpt_t_max   0.935
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.5014(4) 0.3983(3) 0.7333(3) 0.040(3) Uiso 0.0237(10) 1 d . . P A 1
Mg1 Mg 0.58237(4) 0.31719(3) 0.77163(3) 0.01812(15) Uani 1 1 d . . . . .
O1 O 0.4987(12) 0.2726(10) 0.7471(9) 0.079(10) Uiso 0.130(11) 1 d . . P A 1
H1 H 0.496913 0.237121 0.753117 0.094 Uiso 0.130(11) 1 calc R U P A 1
N1 N 0.68487(9) 0.33873(6) 0.75643(7) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.68639(11) 0.35795(8) 0.70407(8) 0.0170(4) Uani 1 1 d . . . . .
I2 I 0.4987(10) 0.2349(7) 0.7393(7) 0.042(8) Uiso 0.0103(11) 1 d . . P A 2
Mg2 Mg 0.41706(4) 0.31663(3) 0.70663(3) 0.01849(15) Uani 1 1 d . . . . .
N2 N 0.64020(9) 0.29553(7) 0.85028(7) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.69336(11) 0.32370(8) 0.66419(8) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.35945(10) 0.29377(7) 0.62829(7) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.69946(12) 0.26656(8) 0.67344(8) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.705566 0.260208 0.712547 0.025 Uiso 1 1 calc R U . . .
N4 N 0.31441(9) 0.33983(6) 0.72061(7) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.76903(13) 0.24369(8) 0.65903(11) 0.0303(5) Uani 1 1 d . . . . .
H4A H 0.766225 0.252100 0.621191 0.036 Uiso 1 1 calc R U . . .
H4B H 0.816115 0.259238 0.682143 0.036 Uiso 1 1 calc R U . . .
C5 C 0.77368(14) 0.18606(9) 0.66616(11) 0.0339(6) Uani 1 1 d . . . . .
H5A H 0.817688 0.172970 0.654610 0.041 Uiso 1 1 calc R U . . .
H5B H 0.782057 0.177630 0.704680 0.041 Uiso 1 1 calc R U . . .
C6 C 0.70154(16) 0.16073(9) 0.63370(11) 0.0369(6) Uani 1 1 d . . . . .
H6A H 0.695867 0.166212 0.594901 0.044 Uiso 1 1 calc R U . . .
H6B H 0.704933 0.123696 0.640594 0.044 Uiso 1 1 calc R U . . .
C7 C 0.63277(15) 0.18182(9) 0.64821(13) 0.0414(7) Uani 1 1 d . . . . .
H7A H 0.635929 0.172914 0.685989 0.050 Uiso 1 1 calc R U . . .
H7B H 0.586040 0.165962 0.624987 0.050 Uiso 1 1 calc R U . . .
C8 C 0.62690(13) 0.23943(9) 0.64162(11) 0.0319(5) Uani 1 1 d . . . . .
H8A H 0.583100 0.251760 0.653903 0.038 Uiso 1 1 calc R U . . .
H8B H 0.617030 0.248040 0.603024 0.038 Uiso 1 1 calc R U . . .
C9 C 0.69842(12) 0.34332(8) 0.61478(8) 0.0201(4) Uani 1 1 d . . . . .
H9 H 0.701966 0.320421 0.587146 0.024 Uiso 1 1 calc R U . . .
C10 C 0.69839(11) 0.39512(8) 0.60507(8) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.71249(12) 0.41701(8) 0.55397(9) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.681500 0.448767 0.544931 0.027 Uiso 1 1 calc R U . . .
C12 C 0.69004(14) 0.38236(9) 0.50511(9) 0.0277(5) Uani 1 1 d . . . . .
H12A H 0.634624 0.375241 0.496373 0.033 Uiso 1 1 calc R U . . .
H12B H 0.717526 0.349675 0.513735 0.033 Uiso 1 1 calc R U . . .
C13 C 0.70868(15) 0.40624(10) 0.45591(10) 0.0337(5) Uani 1 1 d . . . . .
H13A H 0.695463 0.381991 0.425492 0.040 Uiso 1 1 calc R U . . .
H13B H 0.677423 0.437199 0.445038 0.040 Uiso 1 1 calc R U . . .
C14 C 0.79300(16) 0.42000(11) 0.46821(10) 0.0385(6) Uani 1 1 d . . . . .
H14A H 0.824098 0.388630 0.475535 0.046 Uiso 1 1 calc R U . . .
H14B H 0.802821 0.436861 0.436498 0.046 Uiso 1 1 calc R U . . .
C15 C 0.81652(15) 0.45516(11) 0.51653(11) 0.0391(6) Uani 1 1 d . . . . .
H15A H 0.790002 0.488143 0.507580 0.047 Uiso 1 1 calc R U . . .
H15B H 0.872154 0.461479 0.525297 0.047 Uiso 1 1 calc R U . . .
C16 C 0.79686(14) 0.43205(10) 0.56555(10) 0.0313(5) Uani 1 1 d . . . . .
H16A H 0.809230 0.456945 0.595388 0.038 Uiso 1 1 calc R U . . .
H16B H 0.828922 0.401598 0.577384 0.038 Uiso 1 1 calc R U . . .
C17 C 0.69175(12) 0.42802(8) 0.64565(9) 0.0207(4) Uani 1 1 d . . . . .
H17 H 0.690749 0.463554 0.639125 0.025 Uiso 1 1 calc R U . . .
C18 C 0.68651(11) 0.41079(8) 0.69561(8) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.68660(13) 0.44849(8) 0.74019(9) 0.0230(4) Uani 1 1 d . . . . .
H19 H 0.708062 0.430348 0.775046 0.028 Uiso 1 1 calc R U . . .
C20 C 0.73858(15) 0.49456(10) 0.73996(11) 0.0364(6) Uani 1 1 d . . . . .
H20A H 0.790548 0.482524 0.741226 0.044 Uiso 1 1 calc R U . . .
H20B H 0.718759 0.513823 0.706116 0.044 Uiso 1 1 calc R U . . .
C21 C 0.74273(15) 0.52955(11) 0.78764(12) 0.0416(6) Uani 1 1 d . . . . .
H21A H 0.767544 0.511384 0.821436 0.050 Uiso 1 1 calc R U . . .
H21B H 0.774383 0.559539 0.785153 0.050 Uiso 1 1 calc R U . . .
C22 C 0.66409(16) 0.54697(9) 0.78915(12) 0.0383(6) Uani 1 1 d . . . . .
H22A H 0.641882 0.568959 0.757698 0.046 Uiso 1 1 calc R U . . .
H22B H 0.668262 0.567199 0.822129 0.046 Uiso 1 1 calc R U . . .
C23 C 0.61167(15) 0.50148(11) 0.78840(12) 0.0417(6) Uani 1 1 d . . . . .
H23A H 0.559711 0.513768 0.786806 0.050 Uiso 1 1 calc R U . . .
H23B H 0.630666 0.481837 0.822076 0.050 Uiso 1 1 calc R U . . .
C24 C 0.60791(14) 0.46678(10) 0.74020(11) 0.0363(6) Uani 1 1 d . . . . .
H24A H 0.574969 0.437186 0.741619 0.044 Uiso 1 1 calc R U . . .
H24B H 0.584880 0.485533 0.706463 0.044 Uiso 1 1 calc R U . . .
C25 C 0.75353(11) 0.33478(8) 0.79155(8) 0.0190(4) Uani 1 1 d . . . . .
C26 C 0.82443(12) 0.34999(9) 0.77492(9) 0.0247(5) Uani 1 1 d . . . . .
H26A H 0.825676 0.331526 0.742236 0.037 Uiso 1 1 calc R U . . .
H26B H 0.870067 0.341644 0.803904 0.037 Uiso 1 1 calc R U . . .
H26C H 0.823236 0.386604 0.767912 0.037 Uiso 1 1 calc R U . . .
C27 C 0.76684(12) 0.31718(8) 0.84445(9) 0.0223(4) Uani 1 1 d . . . . .
H27 H 0.818763 0.317713 0.865018 0.027 Uiso 1 1 calc R U . . .
C28 C 0.71545(12) 0.29889(8) 0.87177(8) 0.0210(4) Uani 1 1 d . . . . .
C29 C 0.75182(13) 0.28143(10) 0.92887(9) 0.0285(5) Uani 1 1 d . . . . .
H29A H 0.720177 0.292267 0.952061 0.043 Uiso 1 1 calc R U . . .
H29B H 0.802811 0.296408 0.941854 0.043 Uiso 1 1 calc R U . . .
H29C H 0.755994 0.244313 0.929633 0.043 Uiso 1 1 calc R U . . .
C30 C 0.59703(11) 0.27639(8) 0.88563(8) 0.0189(4) Uani 1 1 d . . . . .
C31 C 0.58846(12) 0.22378(8) 0.89173(8) 0.0213(4) Uani 1 1 d . . . . .
C32 C 0.62269(13) 0.18460(8) 0.86171(9) 0.0248(5) Uani 1 1 d . . . . .
H32 H 0.659769 0.202732 0.845917 0.030 Uiso 1 1 calc R U . . .
C33 C 0.56156(16) 0.16137(11) 0.81528(11) 0.0417(6) Uani 1 1 d . . . . .
H33A H 0.537123 0.188543 0.789935 0.050 Uiso 1 1 calc R U . . .
H33B H 0.521740 0.145426 0.829439 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5951(2) 0.12150(14) 0.78526(13) 0.0591(9) Uani 1 1 d . . . . .
H34A H 0.553587 0.106185 0.756506 0.071 Uiso 1 1 calc R U . . .
H34B H 0.631298 0.138070 0.768095 0.071 Uiso 1 1 calc R U . . .
C35 C 0.63581(18) 0.08055(11) 0.82247(15) 0.0523(8) Uani 1 1 d . . . . .
H35A H 0.658010 0.055818 0.802101 0.063 Uiso 1 1 calc R U . . .
H35B H 0.598947 0.062268 0.837679 0.063 Uiso 1 1 calc R U . . .
C36 C 0.69835(17) 0.10280(11) 0.86750(13) 0.0467(7) Uani 1 1 d . . . . .
H36A H 0.737454 0.118536 0.852458 0.056 Uiso 1 1 calc R U . . .
H36B H 0.723195 0.075374 0.892351 0.056 Uiso 1 1 calc R U . . .
C37 C 0.66671(17) 0.14274(11) 0.89856(12) 0.0433(7) Uani 1 1 d . . . . .
H37A H 0.709437 0.158208 0.926272 0.052 Uiso 1 1 calc R U . . .
H37B H 0.632349 0.126055 0.917190 0.052 Uiso 1 1 calc R U . . .
C38 C 0.54638(12) 0.20731(8) 0.92628(9) 0.0224(4) Uani 1 1 d . . . . .
H38 H 0.540252 0.171840 0.930405 0.027 Uiso 1 1 calc R U . . .
C39 C 0.51300(12) 0.24066(8) 0.95495(8) 0.0210(4) Uani 1 1 d . . . . .
C40 C 0.46653(12) 0.21980(8) 0.99088(9) 0.0217(4) Uani 1 1 d . . . . .
H40 H 0.435420 0.191020 0.971006 0.026 Uiso 1 1 calc R U . . .
C41 C 0.51776(13) 0.19792(10) 1.04331(10) 0.0296(5) Uani 1 1 d . . . . .
H41A H 0.552451 0.172261 1.034757 0.036 Uiso 1 1 calc R U . . .
H41B H 0.549461 0.225442 1.064205 0.036 Uiso 1 1 calc R U . . .
C42 C 0.47072(14) 0.17334(11) 1.07735(10) 0.0353(6) Uani 1 1 d . . . . .
H42A H 0.443365 0.143452 1.058066 0.042 Uiso 1 1 calc R U . . .
H42B H 0.505352 0.161367 1.111711 0.042 Uiso 1 1 calc R U . . .
C43 C 0.41301(15) 0.21052(11) 1.08909(10) 0.0363(6) Uani 1 1 d . . . . .
H43A H 0.380735 0.192643 1.108537 0.044 Uiso 1 1 calc R U . . .
H43B H 0.440503 0.238102 1.112558 0.044 Uiso 1 1 calc R U . . .
C44 C 0.36245(13) 0.23332(10) 1.03738(10) 0.0318(5) Uani 1 1 d . . . . .
H44A H 0.328404 0.259175 1.046364 0.038 Uiso 1 1 calc R U . . .
H44B H 0.330120 0.206335 1.015960 0.038 Uiso 1 1 calc R U . . .
C45 C 0.41063(13) 0.25791(9) 1.00395(10) 0.0287(5) Uani 1 1 d . . . . .
H45A H 0.376531 0.271239 0.970037 0.034 Uiso 1 1 calc R U . . .
H45B H 0.439512 0.286851 1.024159 0.034 Uiso 1 1 calc R U . . .
C46 C 0.52323(12) 0.29222(8) 0.94871(8) 0.0213(4) Uani 1 1 d . . . . .
H46 H 0.501595 0.315590 0.968426 0.026 Uiso 1 1 calc R U . . .
C47 C 0.56457(12) 0.31107(8) 0.91418(8) 0.0209(4) Uani 1 1 d . . . . .
C48 C 0.57470(12) 0.36813(8) 0.91115(9) 0.0240(5) Uani 1 1 d . . . . .
H48 H 0.598086 0.374992 0.881032 0.029 Uiso 1 1 calc R U . . .
C49 C 0.49885(13) 0.39662(9) 0.89887(11) 0.0323(5) Uani 1 1 d . . . . .
H49A H 0.466828 0.386076 0.863037 0.039 Uiso 1 1 calc R U . . .
H49B H 0.471662 0.387004 0.925787 0.039 Uiso 1 1 calc R U . . .
C50 C 0.50857(14) 0.45419(9) 0.89949(12) 0.0364(6) Uani 1 1 d . . . . .
H50A H 0.530099 0.464496 0.869787 0.044 Uiso 1 1 calc R U . . .
H50B H 0.458102 0.470666 0.893707 0.044 Uiso 1 1 calc R U . . .
C51 C 0.56107(17) 0.47175(9) 0.95264(12) 0.0415(6) Uani 1 1 d . . . . .
H51A H 0.567761 0.509031 0.951866 0.050 Uiso 1 1 calc R U . . .
H51B H 0.537861 0.463607 0.982120 0.050 Uiso 1 1 calc R U . . .
C52 C 0.63807(17) 0.44599(10) 0.96306(14) 0.0526(8) Uani 1 1 d . . . . .
H52A H 0.671185 0.457153 0.998304 0.063 Uiso 1 1 calc R U . . .
H52B H 0.662817 0.456147 0.934950 0.063 Uiso 1 1 calc R U . . .
C53 C 0.62966(16) 0.38820(9) 0.96294(12) 0.0437(7) Uani 1 1 d . . . . .
H53A H 0.610946 0.377939 0.993963 0.052 Uiso 1 1 calc R U . . .
H53B H 0.680420 0.372469 0.967490 0.052 Uiso 1 1 calc R U . . .
C54 C 0.40256(11) 0.27338(8) 0.59372(8) 0.0200(4) Uani 1 1 d . . . . .
C55 C 0.43697(12) 0.30773(8) 0.56578(8) 0.0212(4) Uani 1 1 d . . . . .
C56 C 0.42781(12) 0.36469(8) 0.56987(9) 0.0247(5) Uani 1 1 d . . . . .
H56 H 0.410134 0.371055 0.602706 0.030 Uiso 1 1 calc R U . . .
C57 C 0.50176(14) 0.39400(9) 0.57697(11) 0.0339(5) Uani 1 1 d . . . . .
H57A H 0.522682 0.386804 0.546155 0.041 Uiso 1 1 calc R U . . .
H57B H 0.539470 0.382205 0.610094 0.041 Uiso 1 1 calc R U . . .
C58 C 0.49048(14) 0.45117(9) 0.58074(11) 0.0343(6) Uani 1 1 d . . . . .
H58A H 0.474970 0.458876 0.613765 0.041 Uiso 1 1 calc R U . . .
H58B H 0.539381 0.468784 0.583289 0.041 Uiso 1 1 calc R U . . .
C59 C 0.43034(17) 0.47065(10) 0.53230(12) 0.0430(6) Uani 1 1 d . . . . .
H59A H 0.447727 0.465704 0.499527 0.052 Uiso 1 1 calc R U . . .
H59B H 0.422529 0.507475 0.536480 0.052 Uiso 1 1 calc R U . . .
C60 C 0.35555(19) 0.44264(11) 0.52630(18) 0.0686(12) Uani 1 1 d . . . . .
H60A H 0.317328 0.454733 0.493568 0.082 Uiso 1 1 calc R U . . .
H60B H 0.335979 0.450066 0.557679 0.082 Uiso 1 1 calc R U . . .
C61 C 0.36646(18) 0.38525(11) 0.52225(15) 0.0569(9) Uani 1 1 d . . . . .
H61A H 0.317579 0.367851 0.520325 0.068 Uiso 1 1 calc R U . . .
H61B H 0.380587 0.377656 0.488674 0.068 Uiso 1 1 calc R U . . .
C62 C 0.47786(12) 0.28822(8) 0.53148(9) 0.0228(4) Uani 1 1 d . . . . .
H62 H 0.500633 0.311199 0.512081 0.027 Uiso 1 1 calc R U . . .
C63 C 0.48615(12) 0.23659(8) 0.52494(8) 0.0219(4) Uani 1 1 d . . . . .
C64 C 0.53393(12) 0.21507(8) 0.48995(9) 0.0223(4) Uani 1 1 d . . . . .
H64 H 0.564199 0.186167 0.510237 0.027 Uiso 1 1 calc R U . . .
C65 C 0.59098(14) 0.25285(9) 0.47778(10) 0.0303(5) Uani 1 1 d . . . . .
H65A H 0.562880 0.281515 0.456514 0.036 Uiso 1 1 calc R U . . .
H65B H 0.623682 0.266666 0.511960 0.036 Uiso 1 1 calc R U . . .
C66 C 0.64107(14) 0.22748(10) 0.44647(10) 0.0325(5) Uani 1 1 d . . . . .
H66A H 0.676441 0.252893 0.438347 0.039 Uiso 1 1 calc R U . . .
H66B H 0.672010 0.200428 0.468784 0.039 Uiso 1 1 calc R U . . .
C67 C 0.59248(14) 0.20463(10) 0.39418(10) 0.0324(5) Uani 1 1 d . . . . .
H67A H 0.625851 0.186280 0.375961 0.039 Uiso 1 1 calc R U . . .
H67B H 0.566495 0.232234 0.370050 0.039 Uiso 1 1 calc R U . . .
C68 C 0.53281(14) 0.16803(10) 0.40435(10) 0.0314(5) Uani 1 1 d . . . . .
H68A H 0.558775 0.138019 0.424259 0.038 Uiso 1 1 calc R U . . .
H68B H 0.499438 0.156169 0.369476 0.038 Uiso 1 1 calc R U . . .
C69 C 0.48410(13) 0.19344(9) 0.43666(9) 0.0276(5) Uani 1 1 d . . . . .
H69A H 0.447973 0.168294 0.444271 0.033 Uiso 1 1 calc R U . . .
H69B H 0.453939 0.221217 0.415103 0.033 Uiso 1 1 calc R U . . .
C70 C 0.45084(12) 0.20341(8) 0.55279(9) 0.0229(4) Uani 1 1 d . . . . .
H70 H 0.455702 0.167861 0.548388 0.027 Uiso 1 1 calc R U . . .
C71 C 0.40842(12) 0.22089(8) 0.58705(8) 0.0213(4) Uani 1 1 d . . . . .
C72 C 0.36894(12) 0.18317(8) 0.61536(9) 0.0236(4) Uani 1 1 d . . . . .
H72 H 0.328434 0.202343 0.626614 0.028 Uiso 1 1 calc R U . . .
C73 C 0.42307(15) 0.16133(10) 0.66644(10) 0.0363(6) Uani 1 1 d . . . . .
H73A H 0.447024 0.189391 0.690707 0.044 Uiso 1 1 calc R U . . .
H73B H 0.464109 0.141830 0.657019 0.044 Uiso 1 1 calc R U . . .
C74 C 0.37941(17) 0.12648(12) 0.69535(12) 0.0470(7) Uani 1 1 d . . . . .
H74A H 0.415626 0.111530 0.727463 0.056 Uiso 1 1 calc R U . . .
H74B H 0.341620 0.146807 0.707656 0.056 Uiso 1 1 calc R U . . .
C75 C 0.33853(17) 0.08413(11) 0.65886(13) 0.0458(7) Uani 1 1 d . . . . .
H75A H 0.376617 0.061622 0.649586 0.055 Uiso 1 1 calc R U . . .
H75B H 0.308746 0.063585 0.678081 0.055 Uiso 1 1 calc R U . . .
C76 C 0.28570(16) 0.10531(10) 0.60798(11) 0.0405(6) Uani 1 1 d . . . . .
H76A H 0.244245 0.124770 0.616892 0.049 Uiso 1 1 calc R U . . .
H76B H 0.262251 0.077031 0.583848 0.049 Uiso 1 1 calc R U . . .
C77 C 0.32933(16) 0.13998(10) 0.57914(11) 0.0376(6) Uani 1 1 d . . . . .
H77A H 0.367907 0.119756 0.567593 0.045 Uiso 1 1 calc R U . . .
H77B H 0.293348 0.154323 0.546549 0.045 Uiso 1 1 calc R U . . .
C78 C 0.28497(12) 0.29947(8) 0.60560(8) 0.0222(4) Uani 1 1 d . . . . .
C79 C 0.24858(13) 0.28054(10) 0.54893(9) 0.0305(5) Uani 1 1 d . . . . .
H79A H 0.282781 0.287417 0.526307 0.046 Uiso 1 1 calc R U . . .
H79B H 0.199908 0.298082 0.534087 0.046 Uiso 1 1 calc R U . . .
H79C H 0.239538 0.243898 0.549790 0.046 Uiso 1 1 calc R U . . .
C80 C 0.23407(12) 0.32117(9) 0.63136(9) 0.0244(5) Uani 1 1 d . . . . .
H80 H 0.183134 0.324704 0.609484 0.029 Uiso 1 1 calc R U . . .
C81 C 0.24654(11) 0.33838(8) 0.68411(9) 0.0216(4) Uani 1 1 d . . . . .
C82 C 0.17538(12) 0.35559(10) 0.69899(9) 0.0287(5) Uani 1 1 d . . . . .
H82A H 0.167339 0.333931 0.727818 0.043 Uiso 1 1 calc R U . . .
H82B H 0.131146 0.353022 0.667428 0.043 Uiso 1 1 calc R U . . .
H82C H 0.181693 0.390916 0.711348 0.043 Uiso 1 1 calc R U . . .
C83 C 0.31303(11) 0.35958(8) 0.77259(8) 0.0183(4) Uani 1 1 d . . . . .
C84 C 0.31644(11) 0.41248(8) 0.78180(9) 0.0204(4) Uani 1 1 d . . . . .
C85 C 0.32222(13) 0.45002(8) 0.73852(9) 0.0247(5) Uani 1 1 d . . . . .
H85 H 0.317138 0.430237 0.704683 0.030 Uiso 1 1 calc R U . . .
C86 C 0.39925(14) 0.47704(10) 0.75156(11) 0.0361(6) Uani 1 1 d . . . . .
H86A H 0.440551 0.451503 0.756881 0.043 Uiso 1 1 calc R U . . .
H86B H 0.406764 0.496328 0.785496 0.043 Uiso 1 1 calc R U . . .
C87 C 0.40413(16) 0.51343(11) 0.70638(13) 0.0430(7) Uani 1 1 d . . . . .
H87A H 0.453583 0.531607 0.716902 0.052 Uiso 1 1 calc R U . . .
H87B H 0.402103 0.493673 0.673421 0.052 Uiso 1 1 calc R U . . .
C88 C 0.33965(15) 0.55176(9) 0.69450(11) 0.0363(6) Uani 1 1 d . . . . .
H88A H 0.342610 0.573237 0.663679 0.044 Uiso 1 1 calc R U . . .
H88B H 0.344779 0.574087 0.726113 0.044 Uiso 1 1 calc R U . . .
C89 C 0.26298(17) 0.52494(12) 0.68139(14) 0.0539(8) Uani 1 1 d . . . . .
H89A H 0.255720 0.505306 0.647694 0.065 Uiso 1 1 calc R U . . .
H89B H 0.221622 0.550469 0.675705 0.065 Uiso 1 1 calc R U . . .
C90 C 0.25835(15) 0.48925(11) 0.72686(14) 0.0491(8) Uani 1 1 d . . . . .
H90A H 0.261520 0.509346 0.759779 0.059 Uiso 1 1 calc R U . . .
H90B H 0.208466 0.471582 0.716951 0.059 Uiso 1 1 calc R U . . .
C91 C 0.31084(12) 0.43049(8) 0.83142(9) 0.0219(4) Uani 1 1 d . . . . .
H91 H 0.313125 0.466072 0.837753 0.026 Uiso 1 1 calc R U . . .
C92 C 0.30206(12) 0.39823(8) 0.87185(8) 0.0210(4) Uani 1 1 d . . . . .
C93 C 0.28873(13) 0.42045(8) 0.92303(9) 0.0245(5) Uani 1 1 d . . . . .
H93 H 0.318940 0.452572 0.931449 0.029 Uiso 1 1 calc R U . . .
C94 C 0.20386(14) 0.43425(10) 0.91254(10) 0.0306(5) Uani 1 1 d . . . . .
H94A H 0.189582 0.458549 0.882207 0.037 Uiso 1 1 calc R U . . .
H94B H 0.172669 0.403231 0.901893 0.037 Uiso 1 1 calc R U . . .
C95 C 0.18560(16) 0.45773(11) 0.96167(11) 0.0385(6) Uani 1 1 d . . . . .
H95A H 0.211490 0.491025 0.969621 0.046 Uiso 1 1 calc R U . . .
H95B H 0.129907 0.463559 0.953674 0.046 Uiso 1 1 calc R U . . .
C96 C 0.21138(15) 0.42338(10) 1.01077(10) 0.0368(6) Uani 1 1 d . . . . .
H96A H 0.202888 0.440864 1.042573 0.044 Uiso 1 1 calc R U . . .
H96B H 0.180456 0.391910 1.004727 0.044 Uiso 1 1 calc R U . . .
C97 C 0.29546(15) 0.40977(10) 1.02168(10) 0.0337(5) Uani 1 1 d . . . . .
H97A H 0.309671 0.385618 1.052154 0.040 Uiso 1 1 calc R U . . .
H97B H 0.326694 0.440809 1.032077 0.040 Uiso 1 1 calc R U . . .
C98 C 0.31290(14) 0.38593(9) 0.97235(9) 0.0285(5) Uani 1 1 d . . . . .
H98A H 0.368351 0.379108 0.980446 0.034 Uiso 1 1 calc R U . . .
H98B H 0.285757 0.353078 0.964251 0.034 Uiso 1 1 calc R U . . .
C99 C 0.30007(12) 0.34652(8) 0.86210(9) 0.0215(4) Uani 1 1 d . . . . .
H99 H 0.295487 0.323984 0.889772 0.026 Uiso 1 1 calc R U . . .
C100 C 0.30456(11) 0.32609(8) 0.81287(8) 0.0192(4) Uani 1 1 d . . . . .
C101 C 0.29778(12) 0.26891(8) 0.80492(8) 0.0203(4) Uani 1 1 d . . . . .
H101 H 0.295368 0.261280 0.766576 0.024 Uiso 1 1 calc R U . . .
C102 C 0.22422(13) 0.24870(9) 0.81626(10) 0.0285(5) Uani 1 1 d . . . . .
H10A H 0.222114 0.260658 0.852161 0.034 Uiso 1 1 calc R U . . .
H10B H 0.179513 0.262929 0.789265 0.034 Uiso 1 1 calc R U . . .
C103 C 0.21907(14) 0.19090(9) 0.81463(11) 0.0341(6) Uani 1 1 d . . . . .
H10C H 0.172659 0.179937 0.824510 0.041 Uiso 1 1 calc R U . . .
H10D H 0.214971 0.178864 0.777641 0.041 Uiso 1 1 calc R U . . .
C104 C 0.28901(15) 0.16751(9) 0.85327(11) 0.0365(6) Uani 1 1 d . . . . .
H10E H 0.291883 0.178231 0.890495 0.044 Uiso 1 1 calc R U . . .
H10F H 0.284981 0.130021 0.851539 0.044 Uiso 1 1 calc R U . . .
C105 C 0.36061(14) 0.18423(9) 0.83873(10) 0.0307(5) Uani 1 1 d . . . . .
H10G H 0.358527 0.172273 0.802028 0.037 Uiso 1 1 calc R U . . .
H10H H 0.405874 0.168738 0.864067 0.037 Uiso 1 1 calc R U . . .
C106 C 0.36828(12) 0.24200(8) 0.84106(10) 0.0254(5) Uani 1 1 d . . . . .
H10I H 0.413955 0.251956 0.829674 0.031 Uiso 1 1 calc R U . . .
H10J H 0.375930 0.253390 0.878674 0.031 Uiso 1 1 calc R U . . .
C107 C 0.00123(16) 0.31921(11) 0.74248(12) 0.0421(6) Uani 1 1 d . . . . .
H10K H -0.049621 0.308077 0.721715 0.063 Uiso 1 1 calc R U . . .
H10L H 0.009405 0.309679 0.780293 0.063 Uiso 1 1 calc R U . . .
H10M H 0.040021 0.302906 0.728219 0.063 Uiso 1 1 calc R U . . .
C108 C 0.00718(14) 0.37562(10) 0.73822(10) 0.0316(5) Uani 1 1 d . . . . .
C109 C 0.06700(14) 0.40209(10) 0.77244(10) 0.0341(5) Uani 1 1 d . . . . .
H109 H 0.101880 0.384591 0.800920 0.041 Uiso 1 1 calc R U . . .
C110 C 0.07653(15) 0.45346(11) 0.76569(11) 0.0396(6) Uani 1 1 d . . . . .
H110 H 0.117911 0.471000 0.789289 0.048 Uiso 1 1 calc R U . . .
C111 C 0.02592(19) 0.47933(12) 0.72465(13) 0.0504(7) Uani 1 1 d . . . . .
H111 H 0.032575 0.514598 0.719621 0.061 Uiso 1 1 calc R U . . .
C112 C -0.03416(19) 0.45364(11) 0.69112(13) 0.0513(8) Uani 1 1 d . . . . .
H112 H -0.069298 0.471405 0.663004 0.062 Uiso 1 1 calc R U . . .
C113 C -0.04406(15) 0.40222(10) 0.69785(11) 0.0384(6) Uani 1 1 d . . . . .
H113 H -0.086239 0.385047 0.674658 0.046 Uiso 1 1 calc R U . . .
C114 C -0.1257(2) 0.43887(12) 0.96408(14) 0.0569(8) Uani 1 1 d . . . . .
H11A H -0.119853 0.402270 0.959571 0.085 Uiso 1 1 calc R U . . .
H11B H -0.179908 0.447066 0.957771 0.085 Uiso 1 1 calc R U . . .
H11C H -0.097904 0.448803 1.000751 0.085 Uiso 1 1 calc R U . . .
C115 C -0.09390(15) 0.46732(10) 0.92432(11) 0.0368(6) Uani 1 1 d . . . . .
C116 C -0.09323(16) 0.44499(10) 0.87581(12) 0.0410(6) Uani 1 1 d . . . . .
H116 H -0.112228 0.411436 0.868087 0.049 Uiso 1 1 calc R U . . .
C117 C -0.06539(16) 0.47075(11) 0.83855(12) 0.0432(6) Uani 1 1 d . . . . .
H117 H -0.064713 0.454733 0.805732 0.052 Uiso 1 1 calc R U . . .
C118 C -0.03864(16) 0.51962(12) 0.84899(12) 0.0455(7) Uani 1 1 d . . . . .
H118 H -0.020045 0.537564 0.823252 0.055 Uiso 1 1 calc R U . . .
C119 C -0.03894(18) 0.54251(11) 0.89719(13) 0.0471(7) Uani 1 1 d . . . . .
H119 H -0.020743 0.576291 0.904470 0.056 Uiso 1 1 calc R U . . .
C120 C -0.06570(16) 0.51628(10) 0.93479(12) 0.0405(6) Uani 1 1 d . . . . .
H120 H -0.064747 0.531967 0.968077 0.049 Uiso 1 1 calc R U . . .
C121 C 0.5062(2) 0.58634(15) 0.60952(17) 0.0731(11) Uani 1 1 d D . . . .
H12C H 0.458226 0.579301 0.618517 0.110 Uiso 1 1 calc R U . . .
H12D H 0.540517 0.557178 0.619645 0.110 Uiso 1 1 calc R U . . .
H12E H 0.495582 0.592384 0.570755 0.110 Uiso 1 1 calc R U . . .
C122 C 0.54181(17) 0.63090(11) 0.63853(12) 0.0468(7) Uani 1 1 d D . . . .
C123 C 0.60465(18) 0.65420(13) 0.62804(14) 0.0546(8) Uani 1 1 d D . . . .
H123 H 0.624713 0.640963 0.600506 0.066 Uiso 1 1 calc R U . . .
C124 C 0.6381(2) 0.69556(13) 0.65633(16) 0.0621(9) Uani 1 1 d D . . . .
H124 H 0.681657 0.709953 0.648468 0.075 Uiso 1 1 calc R U . . .
C125 C 0.6116(2) 0.71688(13) 0.69512(14) 0.0600(9) Uani 1 1 d . . . . .
H125 H 0.635449 0.745852 0.714473 0.072 Uiso 1 1 calc R U . . .
C126 C 0.5481(2) 0.69484(13) 0.70562(16) 0.0636(9) Uani 1 1 d . . . . .
H126 H 0.527929 0.709468 0.732442 0.076 Uiso 1 1 calc R U . . .
C127 C 0.51292(19) 0.65207(12) 0.67831(13) 0.0522(8) Uani 1 1 d . . . . .
H127 H 0.469791 0.637501 0.686661 0.063 Uiso 1 1 calc R U . . .
C128 C 0.15029(19) 0.21302(13) 0.65915(14) 0.0557(8) Uani 1 1 d . . . . .
H12F H 0.195127 0.201970 0.687448 0.084 Uiso 1 1 calc R U . . .
H12G H 0.129922 0.244310 0.670444 0.084 Uiso 1 1 calc R U . . .
H12H H 0.164949 0.219335 0.625933 0.084 Uiso 1 1 calc R U . . .
C129 C 0.09048(15) 0.17243(10) 0.64943(11) 0.0371(6) Uani 1 1 d . . . . .
C130 C 0.07145(18) 0.14583(13) 0.60211(13) 0.0502(7) Uani 1 1 d . . . . .
H130 H 0.096603 0.153280 0.575266 0.060 Uiso 1 1 calc R U . . .
C131 C 0.0160(2) 0.10809(13) 0.59265(14) 0.0590(9) Uani 1 1 d . . . . .
H131 H 0.002722 0.090604 0.559229 0.071 Uiso 1 1 calc R U . . .
C132 C -0.01990(18) 0.09599(12) 0.63160(13) 0.0486(7) Uani 1 1 d . . . . .
H132 H -0.055913 0.069054 0.626060 0.058 Uiso 1 1 calc R U . . .
C133 C -0.00278(17) 0.12346(12) 0.67852(12) 0.0486(7) Uani 1 1 d . . . . .
H133 H -0.029009 0.116565 0.704893 0.058 Uiso 1 1 calc R U . . .
C134 C 0.05209(17) 0.16093(12) 0.68773(12) 0.0466(7) Uani 1 1 d . . . . .
H134 H 0.063871 0.179167 0.720696 0.056 Uiso 1 1 calc R U . . .
C135 C 1.0418(4) 0.4726(3) 0.5381(3) 0.120(2) Uiso 1 1 d D . . . .
C136 C 1.0200(4) 0.4539(3) 0.4892(3) 0.121(2) Uiso 1 1 d D . . . .
H136 H 1.036715 0.420475 0.484453 0.145 Uiso 1 1 calc R U . . .
C137 C 0.9780(5) 0.4763(3) 0.4468(3) 0.150(3) Uiso 1 1 d D . . . .
H137 H 0.962484 0.462154 0.411679 0.180 Uiso 1 1 calc R U . . .
C138 C 1.0883(7) 0.4546(5) 0.5847(5) 0.129(4) Uiso 0.5 1 d D . P . .
H13C H 1.069672 0.421428 0.592848 0.194 Uiso 0.5 1 calc R U P . .
H13D H 1.088538 0.478365 0.613970 0.194 Uiso 0.5 1 calc R U P . .
H13E H 1.140209 0.451011 0.581083 0.194 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Mg2 I1 Mg1 70.20(19) . . ?
O1 Mg1 N1 141.8(7) . . ?
O1 Mg1 N2 107.6(7) . . ?
N1 Mg1 N2 91.00(7) . . ?
O1 Mg1 I1 93.4(8) . . ?
N1 Mg1 I1 98.44(17) . . ?
N2 Mg1 I1 131.87(17) . . ?
N1 Mg1 I2 129.0(4) . . ?
N2 Mg1 I2 100.2(4) . . ?
O1 Mg1 Mg2 38.8(7) . . ?
N1 Mg1 Mg2 134.68(6) . . ?
N2 Mg1 Mg2 134.32(5) . . ?
I1 Mg1 Mg2 54.79(17) . . ?
I2 Mg1 Mg2 54.6(4) . . ?
Mg1 O1 Mg2 103.8(12) . . ?
Mg1 O1 H1 128.1 . . ?
Mg2 O1 H1 128.1 . . ?
C25 N1 C1 114.14(16) . . ?
C25 N1 Mg1 124.83(14) . . ?
C1 N1 Mg1 120.99(12) . . ?
C2 C1 C18 121.16(18) . . ?
C2 C1 N1 119.32(17) . . ?
C18 C1 N1 119.35(18) . . ?
Mg2 I2 Mg1 69.9(5) . . ?
O1 Mg2 N4 132.0(7) . . ?
O1 Mg2 N3 117.1(7) . . ?
N4 Mg2 N3 90.86(7) . . ?
N4 Mg2 I2 129.8(4) . . ?
N3 Mg2 I2 99.5(4) . . ?
O1 Mg2 I1 92.3(8) . . ?
N4 Mg2 I1 101.66(17) . . ?
N3 Mg2 I1 126.29(17) . . ?
O1 Mg2 Mg1 37.4(7) . . ?
N4 Mg2 Mg1 134.85(6) . . ?
N3 Mg2 Mg1 134.29(5) . . ?
I2 Mg2 Mg1 55.5(4) . . ?
I1 Mg2 Mg1 55.01(16) . . ?
C28 N2 C30 115.66(17) . . ?
C28 N2 Mg1 124.97(14) . . ?
C30 N2 Mg1 119.36(13) . . ?
C1 C2 C9 118.28(18) . . ?
C1 C2 C3 122.54(18) . . ?
C9 C2 C3 119.11(18) . . ?
C78 N3 C54 115.46(17) . . ?
C78 N3 Mg2 125.03(14) . . ?
C54 N3 Mg2 119.36(13) . . ?
C2 C3 C8 111.20(17) . . ?
C2 C3 C4 112.25(17) . . ?
C8 C3 C4 109.57(18) . . ?
C2 C3 H3 107.9 . . ?
C8 C3 H3 107.9 . . ?
C4 C3 H3 107.9 . . ?
C81 N4 C83 114.78(16) . . ?
C81 N4 Mg2 124.68(14) . . ?
C83 N4 Mg2 120.53(13) . . ?
C5 C4 C3 112.46(19) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 111.2(2) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 110.8(2) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 112.1(2) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C3 112.3(2) . . ?
C7 C8 H8A 109.1 . . ?
C3 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C3 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C2 121.99(19) . . ?
C10 C9 H9 119.0 . . ?
C2 C9 H9 119.0 . . ?
C9 C10 C17 118.18(19) . . ?
C9 C10 C11 122.45(19) . . ?
C17 C10 C11 119.13(18) . . ?
C12 C11 C10 114.92(18) . . ?
C12 C11 C16 110.18(18) . . ?
C10 C11 C16 108.92(18) . . ?
C12 C11 H11 107.5 . . ?
C10 C11 H11 107.5 . . ?
C16 C11 H11 107.5 . . ?
C11 C12 C13 111.80(19) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 111.2(2) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.0(2) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.1(2) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 112.8(2) . . ?
C15 C16 H16A 109.0 . . ?
C11 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C11 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C10 C17 C18 122.46(19) . . ?
C10 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C1 117.90(19) . . ?
C17 C18 C19 120.14(18) . . ?
C1 C18 C19 121.82(18) . . ?
C24 C19 C18 113.75(18) . . ?
C24 C19 C20 109.42(19) . . ?
C18 C19 C20 112.68(18) . . ?
C24 C19 H19 106.9 . . ?
C18 C19 H19 106.9 . . ?
C20 C19 H19 106.9 . . ?
C21 C20 C19 111.6(2) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.4(2) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.7(2) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.6(2) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 111.0(2) . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N1 C25 C27 124.80(18) . . ?
N1 C25 C26 119.84(18) . . ?
C27 C25 C26 115.35(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 130.03(19) . . ?
C25 C27 H27 115.0 . . ?
C28 C27 H27 115.0 . . ?
N2 C28 C27 124.33(19) . . ?
N2 C28 C29 120.82(18) . . ?
C27 C28 C29 114.83(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C47 C30 C31 120.44(18) . . ?
C47 C30 N2 118.96(18) . . ?
C31 C30 N2 120.59(18) . . ?
C38 C31 C30 118.34(19) . . ?
C38 C31 C32 119.21(19) . . ?
C30 C31 C32 122.44(19) . . ?
C31 C32 C33 111.12(18) . . ?
C31 C32 C37 112.84(19) . . ?
C33 C32 C37 110.3(2) . . ?
C31 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C37 C32 H32 107.5 . . ?
C32 C33 C34 111.6(2) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 111.4(3) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 110.7(3) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 111.1(2) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C32 112.1(2) . . ?
C36 C37 H37A 109.2 . . ?
C32 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C32 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C31 122.7(2) . . ?
C39 C38 H38 118.6 . . ?
C31 C38 H38 118.6 . . ?
C46 C39 C38 117.68(19) . . ?
C46 C39 C40 122.71(19) . . ?
C38 C39 C40 119.61(19) . . ?
C39 C40 C45 114.34(18) . . ?
C39 C40 C41 111.71(17) . . ?
C45 C40 C41 109.42(18) . . ?
C39 C40 H40 107.0 . . ?
C45 C40 H40 107.0 . . ?
C41 C40 H40 107.0 . . ?
C42 C41 C40 111.49(18) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 111.5(2) . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 111.3(2) . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 111.0(2) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C40 C45 C44 111.37(19) . . ?
C40 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C40 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C39 C46 C47 122.1(2) . . ?
C39 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C30 C47 C46 118.66(19) . . ?
C30 C47 C48 122.89(18) . . ?
C46 C47 C48 118.41(19) . . ?
C47 C48 C49 112.41(18) . . ?
C47 C48 C53 110.87(19) . . ?
C49 C48 C53 110.6(2) . . ?
C47 C48 H48 107.6 . . ?
C49 C48 H48 107.6 . . ?
C53 C48 H48 107.6 . . ?
C50 C49 C48 112.96(19) . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C48 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 C49 110.8(2) . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 110.4(2) . . ?
C52 C51 H51A 109.6 . . ?
C50 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 C53 111.0(2) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C48 112.7(2) . . ?
C52 C53 H53A 109.0 . . ?
C48 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C48 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C71 C54 C55 120.78(19) . . ?
C71 C54 N3 121.04(18) . . ?
C55 C54 N3 118.15(18) . . ?
C62 C55 C54 118.47(19) . . ?
C62 C55 C56 119.63(19) . . ?
C54 C55 C56 121.83(18) . . ?
C55 C56 C61 111.5(2) . . ?
C55 C56 C57 113.60(18) . . ?
C61 C56 C57 110.4(2) . . ?
C55 C56 H56 107.0 . . ?
C61 C56 H56 107.0 . . ?
C57 C56 H56 107.0 . . ?
C56 C57 C58 112.25(19) . . ?
C56 C57 H57A 109.2 . . ?
C58 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
C58 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 111.2(2) . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C60 110.3(2) . . ?
C58 C59 H59A 109.6 . . ?
C60 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 110.9(3) . . ?
C59 C60 H60A 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 108.0 . . ?
C56 C61 C60 112.1(2) . . ?
C56 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C56 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C63 C62 C55 122.2(2) . . ?
C63 C62 H62 118.9 . . ?
C55 C62 H62 118.9 . . ?
C62 C63 C70 118.13(19) . . ?
C62 C63 C64 122.46(19) . . ?
C70 C63 C64 119.39(19) . . ?
C63 C64 C65 114.13(18) . . ?
C63 C64 C69 112.09(17) . . ?
C65 C64 C69 108.94(18) . . ?
C63 C64 H64 107.1 . . ?
C65 C64 H64 107.1 . . ?
C69 C64 H64 107.1 . . ?
C66 C65 C64 111.14(19) . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C65 110.9(2) . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 C68 111.4(2) . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C67 C68 C69 111.3(2) . . ?
C67 C68 H68A 109.4 . . ?
C69 C68 H68A 109.4 . . ?
C67 C68 H68B 109.4 . . ?
C69 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C68 C69 C64 111.28(18) . . ?
C68 C69 H69A 109.4 . . ?
C64 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C64 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C63 C70 C71 122.1(2) . . ?
C63 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C54 C71 C70 118.38(19) . . ?
C54 C71 C72 121.48(18) . . ?
C70 C71 C72 120.13(19) . . ?
C77 C72 C71 113.44(18) . . ?
C77 C72 C73 109.6(2) . . ?
C71 C72 C73 112.45(18) . . ?
C77 C72 H72 107.0 . . ?
C71 C72 H72 107.0 . . ?
C73 C72 H72 107.0 . . ?
C72 C73 C74 110.3(2) . . ?
C72 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
C72 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C75 C74 C73 111.6(2) . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C74 111.0(2) . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 C77 110.6(2) . . ?
C75 C76 H76A 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C72 C77 C76 111.6(2) . . ?
C72 C77 H77A 109.3 . . ?
C76 C77 H77A 109.3 . . ?
C72 C77 H77B 109.3 . . ?
C76 C77 H77B 109.3 . . ?
H77A C77 H77B 108.0 . . ?
N3 C78 C80 124.26(19) . . ?
N3 C78 C79 120.83(19) . . ?
C80 C78 C79 114.88(19) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C78 130.1(2) . . ?
C81 C80 H80 115.0 . . ?
C78 C80 H80 115.0 . . ?
N4 C81 C80 124.91(19) . . ?
N4 C81 C82 120.15(19) . . ?
C80 C81 C82 114.93(19) . . ?
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 . . ?
C100 C83 C84 120.22(18) . . ?
C100 C83 N4 119.70(18) . . ?
C84 C83 N4 120.01(18) . . ?
C91 C84 C83 118.62(19) . . ?
C91 C84 C85 119.51(19) . . ?
C83 C84 C85 121.81(19) . . ?
C84 C85 C90 112.65(19) . . ?
C84 C85 C86 112.65(19) . . ?
C90 C85 C86 109.5(2) . . ?
C84 C85 H85 107.2 . . ?
C90 C85 H85 107.2 . . ?
C86 C85 H85 107.2 . . ?
C85 C86 C87 111.4(2) . . ?
C85 C86 H86A 109.4 . . ?
C87 C86 H86A 109.4 . . ?
C85 C86 H86B 109.4 . . ?
C87 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C86 111.6(2) . . ?
C88 C87 H87A 109.3 . . ?
C86 C87 H87A 109.3 . . ?
C88 C87 H87B 109.3 . . ?
C86 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C87 C88 C89 110.5(2) . . ?
C87 C88 H88A 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C88 C89 C90 110.8(2) . . ?
C88 C89 H89A 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C85 C90 C89 111.8(2) . . ?
C85 C90 H90A 109.3 . . ?
C89 C90 H90A 109.3 . . ?
C85 C90 H90B 109.3 . . ?
C89 C90 H90B 109.3 . . ?
H90A C90 H90B 107.9 . . ?
C92 C91 C84 122.34(19) . . ?
C92 C91 H91 118.8 . . ?
C84 C91 H91 118.8 . . ?
C99 C92 C91 117.88(19) . . ?
C99 C92 C93 122.21(19) . . ?
C91 C92 C93 119.72(19) . . ?
C92 C93 C98 114.65(18) . . ?
C92 C93 C94 109.12(18) . . ?
C98 C93 C94 109.55(19) . . ?
C92 C93 H93 107.8 . . ?
C98 C93 H93 107.8 . . ?
C94 C93 H93 107.8 . . ?
C95 C94 C93 112.6(2) . . ?
C95 C94 H94A 109.1 . . ?
C93 C94 H94A 109.1 . . ?
C95 C94 H94B 109.1 . . ?
C93 C94 H94B 109.1 . . ?
H94A C94 H94B 107.8 . . ?
C96 C95 C94 111.3(2) . . ?
C96 C95 H95A 109.4 . . ?
C94 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
C94 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
C97 C96 C95 111.1(2) . . ?
C97 C96 H96A 109.4 . . ?
C95 C96 H96A 109.4 . . ?
C97 C96 H96B 109.4 . . ?
C95 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C96 C97 C98 111.6(2) . . ?
C96 C97 H97A 109.3 . . ?
C98 C97 H97A 109.3 . . ?
C96 C97 H97B 109.3 . . ?
C98 C97 H97B 109.3 . . ?
H97A C97 H97B 108.0 . . ?
C93 C98 C97 111.87(19) . . ?
C93 C98 H98A 109.2 . . ?
C97 C98 H98A 109.2 . . ?
C93 C98 H98B 109.2 . . ?
C97 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
C92 C99 C100 122.48(19) . . ?
C92 C99 H99 118.8 . . ?
C100 C99 H99 118.8 . . ?
C99 C100 C83 118.43(19) . . ?
C99 C100 C101 118.65(18) . . ?
C83 C100 C101 122.90(18) . . ?
C100 C101 C106 110.52(17) . . ?
C100 C101 C102 111.03(17) . . ?
C106 C101 C102 110.49(18) . . ?
C100 C101 H101 108.2 . . ?
C106 C101 H101 108.2 . . ?
C102 C101 H101 108.2 . . ?
C103 C102 C101 112.91(19) . . ?
C103 C102 H10A 109.0 . . ?
C101 C102 H10A 109.0 . . ?
C103 C102 H10B 109.0 . . ?
C101 C102 H10B 109.0 . . ?
H10A C102 H10B 107.8 . . ?
C104 C103 C102 110.6(2) . . ?
C104 C103 H10C 109.5 . . ?
C102 C103 H10C 109.5 . . ?
C104 C103 H10D 109.5 . . ?
C102 C103 H10D 109.5 . . ?
H10C C103 H10D 108.1 . . ?
C105 C104 C103 110.1(2) . . ?
C105 C104 H10E 109.6 . . ?
C103 C104 H10E 109.6 . . ?
C105 C104 H10F 109.6 . . ?
C103 C104 H10F 109.6 . . ?
H10E C104 H10F 108.2 . . ?
C104 C105 C106 110.78(19) . . ?
C104 C105 H10G 109.5 . . ?
C106 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
C106 C105 H10H 109.5 . . ?
H10G C105 H10H 108.1 . . ?
C105 C106 C101 112.49(18) . . ?
C105 C106 H10I 109.1 . . ?
C101 C106 H10I 109.1 . . ?
C105 C106 H10J 109.1 . . ?
C101 C106 H10J 109.1 . . ?
H10I C106 H10J 107.8 . . ?
C108 C107 H10K 109.5 . . ?
C108 C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C108 C107 H10M 109.5 . . ?
H10K C107 H10M 109.5 . . ?
H10L C107 H10M 109.5 . . ?
C113 C108 C109 118.4(2) . . ?
C113 C108 C107 120.7(2) . . ?
C109 C108 C107 120.8(2) . . ?
C110 C109 C108 121.0(2) . . ?
C110 C109 H109 119.5 . . ?
C108 C109 H109 119.5 . . ?
C111 C110 C109 120.0(3) . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C112 C111 C110 119.4(3) . . ?
C112 C111 H111 120.3 . . ?
C110 C111 H111 120.3 . . ?
C111 C112 C113 120.7(3) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C112 C113 C108 120.4(3) . . ?
C112 C113 H113 119.8 . . ?
C108 C113 H113 119.8 . . ?
C115 C114 H11A 109.5 . . ?
C115 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C115 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C120 C115 C116 118.4(3) . . ?
C120 C115 C114 121.3(3) . . ?
C116 C115 C114 120.3(3) . . ?
C117 C116 C115 121.1(3) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C118 C117 C116 120.0(3) . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C118 C119 119.7(3) . . ?
C117 C118 H118 120.2 . . ?
C119 C118 H118 120.2 . . ?
C120 C119 C118 120.2(3) . . ?
C120 C119 H119 119.9 . . ?
C118 C119 H119 119.9 . . ?
C119 C120 C115 120.6(3) . . ?
C119 C120 H120 119.7 . . ?
C115 C120 H120 119.7 . . ?
C122 C121 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C123 C122 C127 117.7(3) . . ?
C123 C122 C121 122.3(3) . . ?
C127 C122 C121 120.0(3) . . ?
C124 C123 C122 121.4(3) . . ?
C124 C123 H123 119.3 . . ?
C122 C123 H123 119.3 . . ?
C125 C124 C123 122.3(3) . . ?
C125 C124 H124 118.8 . . ?
C123 C124 H124 118.8 . . ?
C124 C125 C126 117.3(3) . . ?
C124 C125 H125 121.4 . . ?
C126 C125 H125 121.4 . . ?
C125 C126 C127 122.3(3) . . ?
C125 C126 H126 118.8 . . ?
C127 C126 H126 118.8 . . ?
C126 C127 C122 119.0(3) . . ?
C126 C127 H127 120.5 . . ?
C122 C127 H127 120.5 . . ?
C129 C128 H12F 109.5 . . ?
C129 C128 H12G 109.5 . . ?
H12F C128 H12G 109.5 . . ?
C129 C128 H12H 109.5 . . ?
H12F C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C130 C129 C134 118.0(3) . . ?
C130 C129 C128 120.7(3) . . ?
C134 C129 C128 121.3(3) . . ?
C129 C130 C131 121.2(3) . . ?
C129 C130 H130 119.4 . . ?
C131 C130 H130 119.4 . . ?
C132 C131 C130 120.2(3) . . ?
C132 C131 H131 119.9 . . ?
C130 C131 H131 119.9 . . ?
C133 C132 C131 119.0(3) . . ?
C133 C132 H132 120.5 . . ?
C131 C132 H132 120.5 . . ?
C132 C133 C134 120.6(3) . . ?
C132 C133 H133 119.7 . . ?
C134 C133 H133 119.7 . . ?
C133 C134 C129 120.9(3) . . ?
C133 C134 H134 119.5 . . ?
C129 C134 H134 119.5 . . ?
C136 C135 C138 132.6(9) . . ?
C136 C135 C137 124.5(6) . 3_766 ?
C138 C135 C137 102.8(8) . 3_766 ?
C137 C136 C135 126.7(8) . . ?
C137 C136 H136 116.7 . . ?
C135 C136 H136 116.7 . . ?
C136 C137 C135 108.8(7) . 3_766 ?
C136 C137 H137 125.6 . . ?
C135 C137 H137 125.6 3_766 . ?
C135 C138 H13C 109.5 . . ?
C135 C138 H13D 109.5 . . ?
H13C C138 H13D 109.5 . . ?
C135 C138 H13E 109.5 . . ?
H13C C138 H13E 109.5 . . ?
H13D C138 H13E 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 Mg2 2.623(8) . ?
I1 Mg1 2.630(8) . ?
Mg1 O1 1.89(2) . ?
Mg1 N1 2.0876(17) . ?
Mg1 N2 2.0968(18) . ?
Mg1 I2 2.650(19) . ?
Mg1 Mg2 3.0208(9) . ?
O1 Mg2 1.95(2) . ?
O1 H1 0.9500 . ?
N1 C25 1.334(3) . ?
N1 C1 1.451(3) . ?
C1 C2 1.401(3) . ?
C1 C18 1.408(3) . ?
I2 Mg2 2.622(19) . ?
Mg2 N4 2.0891(18) . ?
Mg2 N3 2.0982(19) . ?
N2 C28 1.334(3) . ?
N2 C30 1.448(2) . ?
C2 C9 1.403(3) . ?
C2 C3 1.523(3) . ?
N3 C78 1.331(3) . ?
N3 C54 1.443(3) . ?
C3 C8 1.530(3) . ?
C3 C4 1.537(3) . ?
C3 H3 1.0000 . ?
N4 C81 1.335(3) . ?
N4 C83 1.447(3) . ?
C4 C5 1.528(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.508(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.507(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C17 1.390(3) . ?
C10 C11 1.525(3) . ?
C11 C12 1.520(3) . ?
C11 C16 1.535(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.537(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.520(3) . ?
C19 C24 1.512(3) . ?
C19 C20 1.540(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.523(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.531(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.400(3) . ?
C25 C26 1.521(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.402(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.515(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C47 1.402(3) . ?
C30 C31 1.408(3) . ?
C31 C38 1.394(3) . ?
C31 C32 1.522(3) . ?
C32 C33 1.525(3) . ?
C32 C37 1.532(3) . ?
C32 H32 1.0000 . ?
C33 C34 1.528(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.499(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.507(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.528(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C46 1.386(3) . ?
C39 C40 1.519(3) . ?
C40 C45 1.531(3) . ?
C40 C41 1.532(3) . ?
C40 H40 1.0000 . ?
C41 C42 1.529(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.526(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.532(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.405(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.518(3) . ?
C48 C49 1.527(3) . ?
C48 C53 1.530(3) . ?
C48 H48 1.0000 . ?
C49 C50 1.526(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.516(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.514(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.529(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C71 1.400(3) . ?
C54 C55 1.406(3) . ?
C55 C62 1.401(3) . ?
C55 C56 1.516(3) . ?
C56 C61 1.519(4) . ?
C56 C57 1.519(3) . ?
C56 H56 1.0000 . ?
C57 C58 1.526(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.511(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.519(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.531(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.383(3) . ?
C62 H62 0.9500 . ?
C63 C70 1.395(3) . ?
C63 C64 1.524(3) . ?
C64 C65 1.532(3) . ?
C64 C69 1.537(3) . ?
C64 H64 1.0000 . ?
C65 C66 1.528(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.523(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.527(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.528(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.402(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.525(3) . ?
C72 C77 1.524(3) . ?
C72 C73 1.528(3) . ?
C72 H72 1.0000 . ?
C73 C74 1.535(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.518(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.508(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.530(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C80 1.401(3) . ?
C78 C79 1.517(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.395(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.518(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C100 1.404(3) . ?
C83 C84 1.412(3) . ?
C84 C91 1.396(3) . ?
C84 C85 1.517(3) . ?
C85 C90 1.523(3) . ?
C85 C86 1.526(3) . ?
C85 H85 1.0000 . ?
C86 C87 1.531(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.515(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.518(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.524(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.389(3) . ?
C91 H91 0.9500 . ?
C92 C99 1.383(3) . ?
C92 C93 1.525(3) . ?
C93 C98 1.529(3) . ?
C93 C94 1.538(3) . ?
C93 H93 1.0000 . ?
C94 C95 1.528(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.524(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.522(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.530(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.404(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.520(3) . ?
C101 C106 1.539(3) . ?
C101 C102 1.542(3) . ?
C101 H101 1.0000 . ?
C102 C103 1.525(3) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.518(4) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 C105 1.517(4) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 C106 1.527(3) . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C107 C108 1.496(4) . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C108 C113 1.385(4) . ?
C108 C109 1.389(4) . ?
C109 C110 1.381(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.380(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.374(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.383(4) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.508(4) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C120 1.387(4) . ?
C115 C116 1.387(4) . ?
C116 C117 1.382(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.376(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.385(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.384(4) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.447(5) . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C122 C123 1.389(4) . ?
C122 C127 1.392(4) . ?
C123 C124 1.359(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.348(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.384(5) . ?
C125 H125 0.9500 . ?
C126 C127 1.389(5) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C128 C129 1.497(4) . ?
C128 H12F 0.9800 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C129 C130 1.369(4) . ?
C129 C134 1.392(4) . ?
C130 C131 1.390(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.378(5) . ?
C131 H131 0.9500 . ?
C132 C133 1.373(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.378(4) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.312(7) . ?
C135 C138 1.355(9) . ?
C135 C137 1.472(9) 3_766 ?
C136 C137 1.296(7) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 H13C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
