#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:32:54 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707071.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_7707071
loop_
_publ_author_name
'Friães, Sofia'
'Realista, Sara'
'Gomes, Clara S. B.'
'Martinho, Paulo N.'
'Veiros, Luis F.'
'Albrecht, Martin'
'Royo, Beatriz'
_publ_section_title
;
 Manganese complexes with chelating and bridging di-triazolylidene
 ligands: synthesis and reactivity.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5911
_journal_page_last               5920
_journal_paper_doi               10.1039/d1dt00444a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C48 H46 Mn N6 O2 P2, C2 H3 N, Br, H2 O'
_chemical_formula_sum            'C50 H51 Br Mn N7 O3 P2'
_chemical_formula_weight         994.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.963(6)
_cell_angle_beta                 98.570(5)
_cell_angle_gamma                101.111(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7228(19)
_cell_length_b                   13.508(2)
_cell_length_c                   14.793(2)
_cell_measurement_reflns_used    72752
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.582
_cell_volume                     2270.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'WinGX and enCIFer'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3020
_diffrn_reflns_av_unetI/netI     0.1476
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            72752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.582
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.054
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.1111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3019
_refine_ls_wR_factor_ref         0.3420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4838
_reflns_number_total             8301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00444a2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7707067--7707071.cif.'
_cod_original_cell_volume        2270.4(7)
_cod_database_code               7707071
_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.
;
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.782
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
C2 C 0.5750(9) 0.8575(8) 0.2139(7) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.5727(8) 0.7612(7) 0.1725(6) 0.015(2) Uani 1 1 d . . . . .
C3 C 0.5524(8) 0.7590(8) 0.3444(6) 0.019(2) Uani 1 1 d . . . . .
C4 C 0.5692(9) 0.8557(8) 0.3097(6) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.5843(10) 0.7180(9) 0.0067(6) 0.027(2) Uani 1 1 d . . . . .
H5A H 0.663526 0.701019 0.014660 0.033 Uiso 1 1 calc R U . . .
H5B H 0.526311 0.654341 0.007887 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5618(12) 0.7614(9) -0.0838(8) 0.039(3) Uani 1 1 d . . . . .
H6A H 0.481935 0.775256 -0.093844 0.059 Uiso 1 1 calc R U . . .
H6B H 0.569687 0.713288 -0.131736 0.059 Uiso 1 1 calc R U . . .
H6C H 0.618845 0.824416 -0.085897 0.059 Uiso 1 1 calc R U . . .
C7 C 0.5670(10) 1.0308(8) 0.1507(7) 0.027(2) Uani 1 1 d . . . . .
H7A H 0.639776 1.070428 0.185351 0.040 Uiso 1 1 calc R U . . .
H7B H 0.500163 1.039126 0.180735 0.040 Uiso 1 1 calc R U . . .
H7C H 0.555869 1.054341 0.088329 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5432(10) 0.7090(8) 0.5085(6) 0.024(2) Uani 1 1 d . . . . .
H8A H 0.599386 0.663470 0.505111 0.028 Uiso 1 1 calc R U . . .
H8B H 0.462723 0.667225 0.497713 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5654(15) 0.7581(10) 0.6008(8) 0.051(4) Uani 1 1 d . . . . .
H9A H 0.643299 0.802348 0.610771 0.076 Uiso 1 1 calc R U . . .
H9B H 0.562281 0.706409 0.646601 0.076 Uiso 1 1 calc R U . . .
H9C H 0.505242 0.798188 0.606556 0.076 Uiso 1 1 calc R U . . .
C10 C 0.6110(13) 1.0355(9) 0.3809(8) 0.042(3) Uani 1 1 d . . . . .
H10A H 0.636565 1.062819 0.444028 0.063 Uiso 1 1 calc R U . . .
H10B H 0.541780 1.061641 0.353970 0.063 Uiso 1 1 calc R U . . .
H10C H 0.674738 1.055858 0.345023 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5325(9) 0.5501(8) 0.1660(6) 0.021(2) Uani 1 1 d . . . . .
C12 C 0.5135(9) 0.5500(8) 0.3403(6) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.2474(9) 0.5106(8) 0.1988(6) 0.021(2) Uani 1 1 d . . . . .
C14 C 0.2865(9) 0.4212(8) 0.2114(6) 0.023(2) Uani 1 1 d . . . . .
H14 H 0.368065 0.422154 0.228815 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2063(10) 0.3290(9) 0.1986(8) 0.033(3) Uani 1 1 d . . . . .
H15 H 0.233648 0.267431 0.206356 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0874(11) 0.3274(10) 0.1747(8) 0.039(3) Uani 1 1 d . . . . .
H16 H 0.033023 0.264736 0.167030 0.047 Uiso 1 1 calc R U . . .
C17 C 0.0471(10) 0.4173(10) 0.1619(7) 0.033(3) Uani 1 1 d . . . . .
H17 H -0.034472 0.416613 0.145200 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1275(9) 0.5076(9) 0.1739(7) 0.026(2) Uani 1 1 d . . . . .
H18 H 0.100350 0.569136 0.164959 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2780(9) 0.6851(8) 0.3095(7) 0.025(2) Uani 1 1 d . . . . .
C20 C 0.2422(14) 0.6200(11) 0.3752(9) 0.052(4) Uani 1 1 d . . . . .
H20 H 0.248591 0.551222 0.369140 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1968(12) 0.6517(12) 0.4503(8) 0.047(4) Uani 1 1 d . . . . .
H21 H 0.179114 0.606586 0.497198 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1782(17) 0.7471(13) 0.4557(10) 0.068(3) Uani 1 1 d . . . . .
H22 H 0.136174 0.766556 0.500944 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2217(17) 0.8174(13) 0.3939(9) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.215226 0.886078 0.400220 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2728(17) 0.7860(13) 0.3253(10) 0.068(3) Uani 1 1 d . . . . .
H24 H 0.306404 0.834801 0.286326 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3016(8) 0.6929(8) 0.1115(7) 0.024(2) Uani 1 1 d . . . . .
C26 C 0.2857(10) 0.6328(10) 0.0322(7) 0.031(3) Uani 1 1 d . . . . .
H26 H 0.294768 0.564526 0.036051 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2565(10) 0.6710(10) -0.0536(7) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.246095 0.629239 -0.107612 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2428(9) 0.7697(10) -0.0589(7) 0.034(3) Uani 1 1 d . . . . .
H28 H 0.218392 0.794687 -0.116789 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2639(10) 0.8323(10) 0.0177(9) 0.040(3) Uani 1 1 d . . . . .
H29 H 0.258046 0.901219 0.012834 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2939(9) 0.7944(9) 0.1029(7) 0.029(3) Uani 1 1 d . . . . .
H30 H 0.309402 0.838141 0.156136 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7847(9) 0.5204(8) 0.3169(7) 0.023(2) Uani 1 1 d . . . . .
C32 C 0.7083(10) 0.4293(9) 0.2941(7) 0.028(3) Uani 1 1 d . . . . .
H32 H 0.627192 0.428636 0.274391 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7477(11) 0.3377(9) 0.2993(7) 0.032(3) Uani 1 1 d . . . . .
H33 H 0.694285 0.275707 0.281965 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8637(11) 0.3385(10) 0.3295(8) 0.035(3) Uani 1 1 d . . . . .
H34 H 0.890620 0.276508 0.334585 0.042 Uiso 1 1 calc R U . . .
C35 C 0.9417(11) 0.4280(10) 0.3526(8) 0.036(3) Uani 1 1 d . . . . .
H35 H 1.022242 0.427304 0.373128 0.043 Uiso 1 1 calc R U . . .
C36 C 0.9035(9) 0.5223(9) 0.3464(7) 0.030(3) Uani 1 1 d . . . . .
H36 H 0.957623 0.584319 0.361873 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8353(7) 0.6809(7) 0.2072(6) 0.016(2) Uani 1 1 d . . . . .
C38 C 0.8181(12) 0.6193(10) 0.1282(7) 0.039(3) Uani 1 1 d . . . . .
H38 H 0.756976 0.561029 0.121963 0.047 Uiso 1 1 calc R U . . .
C39 C 0.8830(10) 0.6370(10) 0.0591(7) 0.033(3) Uani 1 1 d . . . . .
H39 H 0.863156 0.594880 0.004700 0.039 Uiso 1 1 calc R U . . .
C40 C 0.9765(11) 0.7155(10) 0.0687(9) 0.044(3) Uani 1 1 d . . . . .
H40 H 1.021347 0.730381 0.020440 0.053 Uiso 1 1 calc R U . . .
C41 C 1.0055(12) 0.7739(11) 0.1508(9) 0.050(4) Uani 1 1 d . . . . .
H41 H 1.073782 0.825924 0.161608 0.060 Uiso 1 1 calc R U . . .
C42 C 0.9308(13) 0.7533(13) 0.2165(10) 0.060(4) Uani 1 1 d . . . . .
H42 H 0.949880 0.794081 0.271647 0.072 Uiso 1 1 calc R U . . .
C44 C 0.8104(9) 0.7223(9) 0.3941(7) 0.027(2) Uani 1 1 d . . . . .
C45 C 0.8311(9) 0.8274(9) 0.3877(9) 0.036(3) Uani 1 1 d . . . . .
H45 H 0.816723 0.855736 0.329769 0.043 Uiso 1 1 calc R U . . .
C46 C 0.8733(10) 0.8916(10) 0.4668(10) 0.044(3) Uani 1 1 d . . . . .
H46 H 0.887588 0.962700 0.461236 0.053 Uiso 1 1 calc R U . . .
C47 C 0.8936(10) 0.8535(12) 0.5502(9) 0.042(3) Uani 1 1 d . . . . .
H47 H 0.922790 0.897708 0.602612 0.051 Uiso 1 1 calc R U . . .
C48 C 0.8714(11) 0.7480(12) 0.5595(7) 0.045(4) Uani 1 1 d . . . . .
H48 H 0.884777 0.720949 0.618146 0.054 Uiso 1 1 calc R U . . .
C49 C 0.8289(10) 0.6827(10) 0.4808(7) 0.034(3) Uani 1 1 d . . . . .
H49 H 0.812971 0.611674 0.486764 0.041 Uiso 1 1 calc R U . . .
C50 C 0.2580(17) 1.0337(12) 0.2235(13) 0.107(10) Uani 1 1 d D . . . .
C51 C 0.1446(10) 1.0504(13) 0.1603(9) 0.054(4) Uani 1 1 d D . . . .
H51A H 0.077895 1.038104 0.194224 0.082 Uiso 1 1 calc R U . . .
H51B H 0.128147 1.003436 0.106575 0.082 Uiso 1 1 calc R U . . .
H51C H 0.156558 1.119961 0.140445 0.082 Uiso 1 1 calc R U . . .
N1 N 0.5774(7) 0.7856(6) 0.0847(5) 0.0167(18) Uani 1 1 d . . . . .
N2 N 0.5783(7) 0.8823(6) 0.0671(5) 0.0214(19) Uani 1 1 d . . . . .
N3 N 0.5751(7) 0.9228(6) 0.1474(6) 0.0223(19) Uani 1 1 d . . . . .
N4 N 0.5808(8) 0.9250(7) 0.3805(6) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.5738(8) 0.8811(7) 0.4589(6) 0.028(2) Uani 1 1 d . . . . .
N6 N 0.5548(7) 0.7817(6) 0.4368(5) 0.0205(19) Uani 1 1 d . . . . .
N7 N 0.3379(9) 1.0247(13) 0.2748(11) 0.075(5) Uani 1 1 d D . . . .
O1 O 0.5234(6) 0.4888(6) 0.1057(5) 0.0280(17) Uani 1 1 d . . . . .
O2 O 0.4936(7) 0.4915(6) 0.3951(5) 0.0313(18) Uani 1 1 d . . . . .
O3 O 0.143826 1.069866 -0.027771 0.130(7) Uani 1 1 d D . . . .
P1 P 0.3457(2) 0.6346(2) 0.21954(16) 0.0185(6) Uani 1 1 d . . . . .
P2 P 0.7395(2) 0.6425(2) 0.29294(16) 0.0184(6) Uani 1 1 d . . . . .
Mn1 Mn 0.54253(13) 0.64034(11) 0.25536(10) 0.0159(4) Uani 1 1 d . . . . .
Br1 Br -0.11797(13) 1.05415(11) 0.23398(10) 0.0514(5) Uani 1 1 d . . . . .
H300 H 0.119030 1.035141 -0.077730 0.11(7) Uiso 1 1 d D . . . .
H301 H 0.217640 1.090261 -0.024692 0.4(3) Uiso 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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
N3 C2 C1 107.1(8) . . ?
N3 C2 C4 138.9(10) . . ?
C1 C2 C4 113.8(9) . . ?
N1 C1 C2 100.6(8) . . ?
N1 C1 Mn1 143.0(7) . . ?
C2 C1 Mn1 115.6(6) . . ?
N6 C3 C4 101.2(9) . . ?
N6 C3 Mn1 141.3(7) . . ?
C4 C3 Mn1 117.3(7) . . ?
N4 C4 C3 108.5(8) . . ?
N4 C4 C2 136.9(10) . . ?
C3 C4 C2 114.5(9) . . ?
C6 C5 N1 114.1(9) . . ?
C6 C5 H5A 108.7 . . ?
N1 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
N1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N6 C8 C9 112.6(9) . . ?
N6 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N6 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 Mn1 178.7(9) . . ?
O2 C12 Mn1 179.3(10) . . ?
C14 C13 C18 119.1(10) . . ?
C14 C13 P1 122.9(8) . . ?
C18 C13 P1 118.0(8) . . ?
C13 C14 C15 120.1(10) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.1(12) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.1(11) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.1(11) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 121.5(11) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C20 C19 C24 116.0(10) . . ?
C20 C19 P1 117.2(9) . . ?
C24 C19 P1 126.3(9) . . ?
C19 C20 C21 122.3(13) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 119.3(13) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 119.5(13) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.3(15) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C19 122.7(15) . . ?
C23 C24 H24 118.7 . . ?
C19 C24 H24 118.7 . . ?
C26 C25 C30 118.0(10) . . ?
C26 C25 P1 116.5(8) . . ?
C30 C25 P1 125.2(8) . . ?
C25 C26 C27 120.9(12) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 119.4(11) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.9(11) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.5(12) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 121.0(11) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C36 119.8(10) . . ?
C32 C31 P2 121.8(8) . . ?
C36 C31 P2 117.7(8) . . ?
C31 C32 C33 121.4(11) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.3(12) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.5(11) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 121.0(11) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 118.0(11) . . ?
C31 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C42 C37 C38 114.4(10) . . ?
C42 C37 P2 127.4(9) . . ?
C38 C37 P2 117.5(8) . . ?
C39 C38 C37 124.4(12) . . ?
C39 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
C40 C39 C38 119.3(11) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 118.8(11) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C40 C41 C42 118.0(13) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C37 C42 C41 124.6(13) . . ?
C37 C42 H42 117.7 . . ?
C41 C42 H42 117.7 . . ?
C45 C44 C49 118.5(11) . . ?
C45 C44 P2 119.0(9) . . ?
C49 C44 P2 121.8(9) . . ?
C44 C45 C46 120.4(12) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 121.1(13) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 120.1(12) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 119.5(11) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C48 120.4(12) . . ?
C44 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
N7 C50 C51 174.9(19) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 N1 C1 116.0(8) . . ?
N2 N1 C5 116.5(7) . . ?
C1 N1 C5 127.5(8) . . ?
N3 N2 N1 102.8(7) . . ?
N2 N3 C2 113.5(9) . . ?
N2 N3 C7 116.6(8) . . ?
C2 N3 C7 129.8(9) . . ?
N5 N4 C4 111.5(9) . . ?
N5 N4 C10 118.8(8) . . ?
C4 N4 C10 129.3(9) . . ?
N4 N5 N6 104.6(8) . . ?
N5 N6 C3 114.1(8) . . ?
N5 N6 C8 119.7(8) . . ?
C3 N6 C8 126.2(9) . . ?
H300 O3 H301 107.703 . . ?
C19 P1 C13 98.7(5) . . ?
C19 P1 C25 108.6(5) . . ?
C13 P1 C25 99.7(5) . . ?
C19 P1 Mn1 115.1(4) . . ?
C13 P1 Mn1 118.3(4) . . ?
C25 P1 Mn1 114.4(3) . . ?
C44 P2 C37 103.9(5) . . ?
C44 P2 C31 103.3(5) . . ?
C37 P2 C31 96.8(4) . . ?
C44 P2 Mn1 114.1(4) . . ?
C37 P2 Mn1 118.6(3) . . ?
C31 P2 Mn1 117.5(4) . . ?
C11 Mn1 C12 95.3(4) . . ?
C11 Mn1 C3 171.8(4) . . ?
C12 Mn1 C3 92.7(4) . . ?
C11 Mn1 C1 93.7(4) . . ?
C12 Mn1 C1 170.9(4) . . ?
C3 Mn1 C1 78.4(4) . . ?
C11 Mn1 P1 89.3(3) . . ?
C12 Mn1 P1 89.1(3) . . ?
C3 Mn1 P1 88.7(3) . . ?
C1 Mn1 P1 89.3(3) . . ?
C11 Mn1 P2 90.3(3) . . ?
C12 Mn1 P2 89.6(3) . . ?
C3 Mn1 P2 91.8(3) . . ?
C1 Mn1 P2 92.0(3) . . ?
P1 Mn1 P2 178.64(12) . . ?
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
C2 N3 1.333(13) . ?
C2 C1 1.422(14) . ?
C2 C4 1.430(13) . ?
C1 N1 1.352(12) . ?
C1 Mn1 2.065(10) . ?
C3 N6 1.391(12) . ?
C3 C4 1.400(15) . ?
C3 Mn1 2.032(10) . ?
C4 N4 1.366(13) . ?
C5 C6 1.479(15) . ?
C5 N1 1.481(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N3 1.480(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N6 1.461(12) . ?
C8 C9 1.473(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N4 1.466(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O1 1.185(12) . ?
C11 Mn1 1.758(11) . ?
C12 O2 1.158(12) . ?
C12 Mn1 1.790(11) . ?
C13 C14 1.377(15) . ?
C13 C18 1.392(14) . ?
C13 P1 1.834(11) . ?
C14 C15 1.400(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.379(16) . ?
C19 C24 1.394(19) . ?
C19 P1 1.833(9) . ?
C20 C21 1.396(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.41(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.353(18) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.384(15) . ?
C25 C30 1.397(16) . ?
C25 P1 1.843(11) . ?
C26 C27 1.398(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(16) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.380(16) . ?
C31 C36 1.391(15) . ?
C31 P2 1.851(10) . ?
C32 C33 1.402(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.429(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.325(17) . ?
C37 C38 1.390(15) . ?
C37 P2 1.833(9) . ?
C38 C39 1.360(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.359(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(17) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 C45 1.401(17) . ?
C44 C49 1.400(15) . ?
C44 P2 1.823(11) . ?
C45 C46 1.411(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.351(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.41(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.416(17) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 N7 1.14(2) . ?
C50 C51 1.564(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N1 N2 1.335(12) . ?
N2 N3 1.308(11) . ?
N4 N5 1.317(12) . ?
N5 N6 1.345(12) . ?
O3 H300 0.84999 . ?
O3 H301 0.85010 . ?
P1 Mn1 2.275(3) . ?
P2 Mn1 2.287(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5B O1 0.99 2.46 3.166(14) 127.6 2_665 yes
C7 H7A Br1 0.98 2.88 3.665(11) 138.3 1_655 yes
C7 H7B N7 0.98 2.50 3.462(18) 166.9 . yes
C9 H9A N7 0.98 2.82 3.35(2) 114.7 2_676 yes
C24 H24 N7 0.95 2.53 3.29(2) 137.0 . yes
C10 H10B N7 0.98 2.45 3.324(18) 147.8 . yes
C51 H51A Br1 0.98 2.50 3.424(13) 156.9 . yes
C51 H51B O3 0.98 2.21 2.798(14) 117.1 . yes
C45 H45 Br1 0.95 3.07 3.852(13) 140.5 1_655 yes
C5 H5B O1 0.99 2.46 3.166(14) 127.6 2_665 yes
C7 H7A Br1 0.98 2.88 3.665(11) 138.3 1_655 yes
C7 H7B N7 0.98 2.50 3.462(18) 166.9 . yes
C24 H24 N7 0.95 2.53 3.29(2) 137.0 . yes
C10 H10B N7 0.98 2.45 3.324(18) 147.8 . yes
C51 H51A Br1 0.98 2.50 3.424(13) 156.9 . yes
C51 H51B O3 0.98 2.21 2.798(14) 117.1 . yes
C45 H45 Br1 0.95 3.07 3.852(13) 140.5 1_655 yes
O3 H301 N2 0.8501(1) 2.523 3.337(8) 160.51(18) 2_675 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C2 C1 N1 2.8(10) . . . . ?
C4 C2 C1 N1 179.2(8) . . . . ?
N3 C2 C1 Mn1 -169.6(6) . . . . ?
C4 C2 C1 Mn1 6.8(11) . . . . ?
N6 C3 C4 N4 0.5(11) . . . . ?
Mn1 C3 C4 N4 -176.3(6) . . . . ?
N6 C3 C4 C2 177.9(8) . . . . ?
Mn1 C3 C4 C2 1.1(12) . . . . ?
N3 C2 C4 N4 -14(2) . . . . ?
C1 C2 C4 N4 171.3(11) . . . . ?
N3 C2 C4 C3 169.7(12) . . . . ?
C1 C2 C4 C3 -5.1(13) . . . . ?
C18 C13 C14 C15 0.4(14) . . . . ?
P1 C13 C14 C15 177.0(8) . . . . ?
C13 C14 C15 C16 -1.0(16) . . . . ?
C14 C15 C16 C17 1.0(16) . . . . ?
C15 C16 C17 C18 -0.3(16) . . . . ?
C16 C17 C18 C13 -0.3(16) . . . . ?
C14 C13 C18 C17 0.2(14) . . . . ?
P1 C13 C18 C17 -176.5(8) . . . . ?
C24 C19 C20 C21 4(2) . . . . ?
P1 C19 C20 C21 175.6(11) . . . . ?
C19 C20 C21 C22 5(2) . . . . ?
C20 C21 C22 C23 -10(3) . . . . ?
C21 C22 C23 C24 5(3) . . . . ?
C22 C23 C24 C19 4(3) . . . . ?
C20 C19 C24 C23 -8(2) . . . . ?
P1 C19 C24 C23 -179.5(14) . . . . ?
C30 C25 C26 C27 -3.4(15) . . . . ?
P1 C25 C26 C27 -177.7(8) . . . . ?
C25 C26 C27 C28 -0.3(16) . . . . ?
C26 C27 C28 C29 3.7(17) . . . . ?
C27 C28 C29 C30 -3.2(17) . . . . ?
C28 C29 C30 C25 -0.7(16) . . . . ?
C26 C25 C30 C29 3.9(15) . . . . ?
P1 C25 C30 C29 177.6(8) . . . . ?
C36 C31 C32 C33 -0.4(15) . . . . ?
P2 C31 C32 C33 170.0(8) . . . . ?
C31 C32 C33 C34 1.5(16) . . . . ?
C32 C33 C34 C35 -1.5(16) . . . . ?
C33 C34 C35 C36 0.5(17) . . . . ?
C32 C31 C36 C35 -0.6(15) . . . . ?
P2 C31 C36 C35 -171.3(8) . . . . ?
C34 C35 C36 C31 0.6(16) . . . . ?
C42 C37 C38 C39 -8.0(18) . . . . ?
P2 C37 C38 C39 -179.1(10) . . . . ?
C37 C38 C39 C40 5(2) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C39 C40 C41 C42 -5(2) . . . . ?
C38 C37 C42 C41 5(2) . . . . ?
P2 C37 C42 C41 174.8(12) . . . . ?
C40 C41 C42 C37 1(3) . . . . ?
C49 C44 C45 C46 1.9(16) . . . . ?
P2 C44 C45 C46 172.7(8) . . . . ?
C44 C45 C46 C47 -0.6(17) . . . . ?
C45 C46 C47 C48 -0.7(18) . . . . ?
C46 C47 C48 C49 0.6(18) . . . . ?
C45 C44 C49 C48 -2.0(16) . . . . ?
P2 C44 C49 C48 -172.5(9) . . . . ?
C47 C48 C49 C44 0.7(17) . . . . ?
C2 C1 N1 N2 -2.1(10) . . . . ?
Mn1 C1 N1 N2 166.4(9) . . . . ?
C2 C1 N1 C5 176.5(9) . . . . ?
Mn1 C1 N1 C5 -15.0(16) . . . . ?
C6 C5 N1 N2 -14.3(13) . . . . ?
C6 C5 N1 C1 167.1(10) . . . . ?
C1 N1 N2 N3 0.6(10) . . . . ?
C5 N1 N2 N3 -178.1(8) . . . . ?
N1 N2 N3 C2 1.4(11) . . . . ?
N1 N2 N3 C7 -176.0(8) . . . . ?
C1 C2 N3 N2 -2.8(11) . . . . ?
C4 C2 N3 N2 -177.7(12) . . . . ?
C1 C2 N3 C7 174.3(10) . . . . ?
C4 C2 N3 C7 -1(2) . . . . ?
C3 C4 N4 N5 0.5(12) . . . . ?
C2 C4 N4 N5 -176.1(12) . . . . ?
C3 C4 N4 C10 173.4(11) . . . . ?
C2 C4 N4 C10 -3(2) . . . . ?
C4 N4 N5 N6 -1.3(11) . . . . ?
C10 N4 N5 N6 -175.1(10) . . . . ?
N4 N5 N6 C3 1.7(11) . . . . ?
N4 N5 N6 C8 179.6(8) . . . . ?
C4 C3 N6 N5 -1.4(11) . . . . ?
Mn1 C3 N6 N5 174.1(8) . . . . ?
C4 C3 N6 C8 -179.1(9) . . . . ?
Mn1 C3 N6 C8 -3.7(17) . . . . ?
C9 C8 N6 N5 -5.3(14) . . . . ?
C9 C8 N6 C3 172.3(10) . . . . ?
C20 C19 P1 C13 41.2(11) . . . . ?
C24 C19 P1 C13 -147.8(13) . . . . ?
C20 C19 P1 C25 144.5(10) . . . . ?
C24 C19 P1 C25 -44.5(14) . . . . ?
C20 C19 P1 Mn1 -85.7(10) . . . . ?
C24 C19 P1 Mn1 85.3(13) . . . . ?
C14 C13 P1 C19 -119.1(8) . . . . ?
C18 C13 P1 C19 57.5(8) . . . . ?
C14 C13 P1 C25 130.1(8) . . . . ?
C18 C13 P1 C25 -53.3(8) . . . . ?
C14 C13 P1 Mn1 5.5(9) . . . . ?
C18 C13 P1 Mn1 -177.9(6) . . . . ?
C26 C25 P1 C19 -145.6(8) . . . . ?
C30 C25 P1 C19 40.6(10) . . . . ?
C26 C25 P1 C13 -43.0(9) . . . . ?
C30 C25 P1 C13 143.2(9) . . . . ?
C26 C25 P1 Mn1 84.2(8) . . . . ?
C30 C25 P1 Mn1 -89.5(9) . . . . ?
C45 C44 P2 C37 56.9(9) . . . . ?
C49 C44 P2 C37 -132.6(9) . . . . ?
C45 C44 P2 C31 157.5(8) . . . . ?
C49 C44 P2 C31 -32.0(10) . . . . ?
C45 C44 P2 Mn1 -73.7(9) . . . . ?
C49 C44 P2 Mn1 96.8(9) . . . . ?
C42 C37 P2 C44 -2.7(13) . . . . ?
C38 C37 P2 C44 167.0(9) . . . . ?
C42 C37 P2 C31 -108.4(12) . . . . ?
C38 C37 P2 C31 61.4(9) . . . . ?
C42 C37 P2 Mn1 125.2(11) . . . . ?
C38 C37 P2 Mn1 -65.1(9) . . . . ?
C32 C31 P2 C44 140.7(8) . . . . ?
C36 C31 P2 C44 -48.7(9) . . . . ?
C32 C31 P2 C37 -113.1(8) . . . . ?
C36 C31 P2 C37 57.4(9) . . . . ?
C32 C31 P2 Mn1 14.1(9) . . . . ?
C36 C31 P2 Mn1 -175.3(7) . . . . ?
