# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cr
_database_code_depnum_ccdc_archive 'CCDC 2271358'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 Cr N2 O4 P2'
_chemical_formula_weight         630.60

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'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1244(13)
_cell_length_b                   11.7510(13)
_cell_length_c                   24.533(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.096(3)
_cell_angle_gamma                90
_cell_volume                     3207.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9776
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      30.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50713
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         30.449
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19079
_reflns_number_gt                18420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+1.1185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19079
_refine_ls_number_parameters     758
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cr1 Cr 0.06748(6) 0.26963(5) 0.16221(2) 0.01452(13) Uani 1 1 d . . . . .
Cr2 Cr 0.57168(6) 0.73583(5) 0.33902(3) 0.01538(13) Uani 1 1 d . . . . .
P1 P 0.27162(10) 0.28899(9) 0.19374(4) 0.0174(2) Uani 1 1 d . . . . .
P2 P 0.33725(11) -0.03877(9) 0.03252(4) 0.0189(2) Uani 1 1 d . . . . .
P3 P 0.76226(11) 0.70123(9) 0.29835(4) 0.0180(2) Uani 1 1 d . . . . .
P4 P 0.84436(12) 1.04040(11) 0.48026(5) 0.0239(2) Uani 1 1 d . . . . .
O1 O 0.1029(3) 0.3411(3) 0.04445(13) 0.0295(8) Uani 1 1 d . . . . .
O2 O -0.1937(3) 0.2413(3) 0.13217(16) 0.0311(8) Uani 1 1 d . . . . .
O3 O -0.0056(3) 0.5131(3) 0.17085(13) 0.0224(7) Uani 1 1 d . . . . .
O4 O -0.0176(4) 0.2478(4) 0.27907(14) 0.0373(9) Uani 1 1 d . . . . .
O5 O 0.4584(3) 0.7686(3) 0.22700(13) 0.0292(7) Uani 1 1 d . . . . .
O6 O 0.4904(3) 0.4939(3) 0.33078(13) 0.0236(7) Uani 1 1 d . . . . .
O7 O 0.3158(3) 0.7738(3) 0.37237(14) 0.0284(7) Uani 1 1 d . . . . .
O8 O 0.6421(4) 0.6630(3) 0.45402(14) 0.0344(9) Uani 1 1 d . . . . .
N1 N 0.1262(3) 0.0941(3) 0.15998(14) 0.0166(7) Uani 1 1 d . . . . .
N2 N 0.1111(3) 0.0204(3) 0.11798(14) 0.0156(7) Uani 1 1 d . . . . .
N3 N 0.6378(3) 0.9075(3) 0.34303(14) 0.0162(7) Uani 1 1 d . . . . .
N4 N 0.6270(3) 0.9812(3) 0.38570(14) 0.0178(7) Uani 1 1 d . . . . .
C1 C 0.1907(4) 0.0367(4) 0.19836(16) 0.0176(8) Uani 1 1 d . . . . .
C2 C 0.2128(4) -0.0737(4) 0.17983(16) 0.0184(8) Uani 1 1 d . . . . .
H2 H 0.2536 -0.1324 0.1991 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1645(4) -0.0810(3) 0.12864(16) 0.0149(7) Uani 1 1 d . . . . .
C4 C 0.2373(4) 0.0839(4) 0.24965(16) 0.0183(8) Uani 1 1 d . . . . .
C5 C 0.2424(5) 0.0142(4) 0.29517(18) 0.0239(9) Uani 1 1 d . . . . .
H5 H 0.2103 -0.0606 0.2928 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2924(5) 0.0496(5) 0.34394(18) 0.0269(10) Uani 1 1 d . . . . .
H6 H 0.2944 -0.0003 0.3744 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3399(5) 0.1588(5) 0.34816(19) 0.0297(10) Uani 1 1 d . . . . .
H7 H 0.3742 0.1841 0.3815 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3368(4) 0.2310(4) 0.30303(16) 0.0223(8) Uani 1 1 d . . . . .
H8 H 0.3708 0.3050 0.3057 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2842(4) 0.1961(4) 0.25364(16) 0.0179(8) Uani 1 1 d . . . . .
C10 C 0.3942(3) 0.2255(3) 0.15163(16) 0.0212(7) Uani 1 1 d . . . . .
H10 H 0.3790 0.1416 0.1514 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3935(4) 0.2623(4) 0.09200(16) 0.0291(9) Uani 1 1 d . . . . .
H11A H 0.4631 0.2292 0.0733 0.044 Uiso 1 1 calc R U . . .
H11B H 0.3978 0.3455 0.0899 0.044 Uiso 1 1 calc R U . . .
H11C H 0.3194 0.2358 0.0745 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5180(4) 0.2413(5) 0.17788(19) 0.0344(10) Uani 1 1 d . . . . .
H12A H 0.5780 0.1982 0.1573 0.052 Uiso 1 1 calc R U . . .
H12B H 0.5159 0.2137 0.2156 0.052 Uiso 1 1 calc R U . . .
H12C H 0.5394 0.3222 0.1776 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3266(4) 0.4285(3) 0.21653(17) 0.0245(8) Uani 1 1 d . . . . .
H13 H 0.4052 0.4167 0.2355 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2410(5) 0.4837(4) 0.25654(19) 0.0329(10) Uani 1 1 d . . . . .
H14A H 0.2798 0.5501 0.2731 0.049 Uiso 1 1 calc R U . . .
H14B H 0.2198 0.4289 0.2851 0.049 Uiso 1 1 calc R U . . .
H14C H 0.1680 0.5078 0.2373 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3478(5) 0.5083(3) 0.1682(2) 0.0325(10) Uani 1 1 d . . . . .
H15A H 0.3674 0.5845 0.1817 0.049 Uiso 1 1 calc R U . . .
H15B H 0.2750 0.5119 0.1457 0.049 Uiso 1 1 calc R U . . .
H15C H 0.4147 0.4795 0.1462 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1691(4) -0.1748(4) 0.08830(16) 0.0168(7) Uani 1 1 d . . . . .
C17 C 0.1077(4) -0.2745(4) 0.09909(18) 0.0211(8) Uani 1 1 d . . . . .
H17 H 0.0605 -0.2803 0.1312 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1141(4) -0.3671(4) 0.06337(19) 0.0220(9) Uani 1 1 d . . . . .
H18 H 0.0716 -0.4354 0.0711 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1826(4) -0.3583(4) 0.01690(19) 0.0216(9) Uani 1 1 d . . . . .
H19 H 0.1866 -0.4201 -0.0080 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2457(4) -0.2588(4) 0.00653(16) 0.0218(9) Uani 1 1 d . . . . .
H20 H 0.2933 -0.2540 -0.0255 0.026 Uiso 1 1 calc R U . . .
C21 C 0.2415(4) -0.1662(4) 0.04158(17) 0.0189(8) Uani 1 1 d . . . . .
C22 C 0.4849(4) -0.1116(4) 0.04598(18) 0.0238(9) Uani 1 1 d . . . . .
H22 H 0.4880 -0.1819 0.0230 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5928(4) -0.0396(4) 0.03213(18) 0.0288(9) Uani 1 1 d . . . . .
H23A H 0.6662 -0.0794 0.0432 0.043 Uiso 1 1 calc R U . . .
H23B H 0.5875 0.0333 0.0514 0.043 Uiso 1 1 calc R U . . .
H23C H 0.5947 -0.0258 -0.0073 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4897(5) -0.1479(5) 0.10563(19) 0.0303(10) Uani 1 1 d . . . . .
H24A H 0.5673 -0.1840 0.1132 0.045 Uiso 1 1 calc R U . . .
H24B H 0.4248 -0.2021 0.1130 0.045 Uiso 1 1 calc R U . . .
H24C H 0.4801 -0.0809 0.1290 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3308(4) -0.0190(4) -0.04259(17) 0.0241(9) Uani 1 1 d . . . . .
H25 H 0.3704 -0.0850 -0.0610 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3958(5) 0.0908(4) -0.05802(18) 0.0332(10) Uani 1 1 d . . . . .
H26A H 0.3921 0.1013 -0.0976 0.050 Uiso 1 1 calc R U . . .
H26B H 0.4799 0.0862 -0.0464 0.050 Uiso 1 1 calc R U . . .
H26C H 0.3569 0.1554 -0.0400 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1999(4) -0.0086(5) -0.0626(2) 0.0278(10) Uani 1 1 d . . . . .
H27A H 0.1985 -0.0068 -0.1026 0.042 Uiso 1 1 calc R U . . .
H27B H 0.1644 0.0616 -0.0484 0.042 Uiso 1 1 calc R U . . .
H27C H 0.1534 -0.0741 -0.0497 0.042 Uiso 1 1 calc R U . . .
C28 C 0.0452(4) 0.0508(4) 0.06868(16) 0.0199(8) Uani 1 1 d . . . . .
H28A H 0.0182 -0.0187 0.0502 0.030 Uiso 1 1 calc R U . . .
H28B H 0.0979 0.0940 0.0443 0.030 Uiso 1 1 calc R U . . .
H28C H -0.0246 0.0973 0.0784 0.030 Uiso 1 1 calc R U . . .
C29 C 0.0977(4) 0.3075(3) 0.08881(17) 0.0199(8) Uani 1 1 d . . . . .
C30 C -0.0918(4) 0.2466(4) 0.14312(17) 0.0187(8) Uani 1 1 d . . . . .
C31 C 0.0267(4) 0.4182(4) 0.16859(16) 0.0176(8) Uani 1 1 d . . . . .
C32 C 0.0188(4) 0.2517(4) 0.23586(17) 0.0213(9) Uani 1 1 d . . . . .
C33 C 0.7014(4) 0.9655(4) 0.30568(16) 0.0170(8) Uani 1 1 d . . . . .
C34 C 0.7307(4) 1.0754(4) 0.32488(16) 0.0188(8) Uani 1 1 d . . . . .
H34 H 0.7737 1.1329 0.3059 0.023 Uiso 1 1 calc R U . . .
C35 C 0.6841(4) 1.0819(4) 0.37666(17) 0.0200(8) Uani 1 1 d . . . . .
C36 C 0.7414(4) 0.9193(4) 0.25263(16) 0.0180(8) Uani 1 1 d . . . . .
C37 C 0.7491(4) 0.9981(4) 0.20975(16) 0.0200(8) Uani 1 1 d . . . . .
H37 H 0.7237 1.0744 0.2154 0.024 Uiso 1 1 calc R U . . .
C38 C 0.7933(4) 0.9660(4) 0.15926(18) 0.0238(9) Uani 1 1 d . . . . .
H38 H 0.7965 1.0194 0.1302 0.029 Uiso 1 1 calc R U . . .
C39 C 0.8322(4) 0.8566(4) 0.15151(17) 0.0235(9) Uani 1 1 d . . . . .
H39 H 0.8636 0.8346 0.1171 0.028 Uiso 1 1 calc R U . . .
C40 C 0.8263(4) 0.7781(4) 0.19324(17) 0.0218(8) Uani 1 1 d . . . . .
H40 H 0.8540 0.7027 0.1871 0.026 Uiso 1 1 calc R U . . .
C41 C 0.7803(4) 0.8073(4) 0.24434(16) 0.0184(8) Uani 1 1 d . . . . .
C42 C 0.6892(4) 1.1766(4) 0.41613(17) 0.0199(8) Uani 1 1 d . . . . .
C43 C 0.6273(5) 1.2775(4) 0.40229(18) 0.0245(9) Uani 1 1 d . . . . .
H43 H 0.5833 1.2819 0.3692 0.029 Uiso 1 1 calc R U . . .
C44 C 0.6311(5) 1.3694(4) 0.4370(2) 0.0286(10) Uani 1 1 d . . . . .
H44 H 0.5884 1.4368 0.4279 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6961(5) 1.3649(4) 0.4850(2) 0.0288(11) Uani 1 1 d . . . . .
H45 H 0.6987 1.4292 0.5084 0.035 Uiso 1 1 calc R U . . .
C46 C 0.7577(5) 1.2661(4) 0.49883(18) 0.0249(9) Uani 1 1 d . . . . .
H46 H 0.8018 1.2635 0.5320 0.030 Uiso 1 1 calc R U . . .
C47 C 0.7561(4) 1.1701(4) 0.46481(17) 0.0223(9) Uani 1 1 d . . . . .
C48 C 0.9045(4) 0.7096(3) 0.33740(17) 0.0247(8) Uani 1 1 d . . . . .
H48 H 0.9010 0.6488 0.3659 0.030 Uiso 1 1 calc R U . . .
C49 C 1.0173(4) 0.6879(5) 0.3041(2) 0.0396(11) Uani 1 1 d . . . . .
H49A H 1.0879 0.6906 0.3280 0.059 Uiso 1 1 calc R U . . .
H49B H 1.0247 0.7464 0.2758 0.059 Uiso 1 1 calc R U . . .
H49C H 1.0121 0.6127 0.2869 0.059 Uiso 1 1 calc R U . . .
C50 C 0.9181(4) 0.8223(4) 0.3673(2) 0.0318(9) Uani 1 1 d . . . . .
H50A H 0.9929 0.8219 0.3884 0.048 Uiso 1 1 calc R U . . .
H50B H 0.8498 0.8330 0.3920 0.048 Uiso 1 1 calc R U . . .
H50C H 0.9202 0.8847 0.3408 0.048 Uiso 1 1 calc R U . . .
C51 C 0.7796(4) 0.5636(3) 0.26211(17) 0.0228(8) Uani 1 1 d . . . . .
H51 H 0.8565 0.5673 0.2412 0.027 Uiso 1 1 calc R U . . .
C52 C 0.7917(4) 0.4650(3) 0.3035(2) 0.0325(10) Uani 1 1 d . . . . .
H52A H 0.8013 0.3930 0.2839 0.049 Uiso 1 1 calc R U . . .
H52B H 0.7194 0.4616 0.3262 0.049 Uiso 1 1 calc R U . . .
H52C H 0.8622 0.4781 0.3267 0.049 Uiso 1 1 calc R U . . .
C53 C 0.6781(4) 0.5404(4) 0.22081(17) 0.0293(9) Uani 1 1 d . . . . .
H53A H 0.7013 0.4771 0.1970 0.044 Uiso 1 1 calc R U . . .
H53B H 0.6641 0.6087 0.1988 0.044 Uiso 1 1 calc R U . . .
H53C H 0.6043 0.5205 0.2404 0.044 Uiso 1 1 calc R U . . .
C54 C 0.9999(5) 1.0899(5) 0.4645(2) 0.0367(12) Uani 1 1 d . . . . .
H54 H 1.0523 1.0209 0.4664 0.044 Uiso 1 1 calc R U . . .
C55 C 1.0027(5) 1.1297(6) 0.4051(2) 0.0396(14) Uani 1 1 d . . . . .
H55A H 1.0855 1.1485 0.3949 0.059 Uiso 1 1 calc R U . . .
H55B H 0.9519 1.1973 0.4010 0.059 Uiso 1 1 calc R U . . .
H55C H 0.9725 1.0689 0.3815 0.059 Uiso 1 1 calc R U . . .
C56 C 1.0558(6) 1.1765(6) 0.5028(2) 0.0521(14) Uani 1 1 d . . . . .
H56A H 1.1312 1.2045 0.4871 0.078 Uiso 1 1 calc R U . . .
H56B H 1.0722 1.1406 0.5381 0.078 Uiso 1 1 calc R U . . .
H56C H 1.0002 1.2403 0.5079 0.078 Uiso 1 1 calc R U . . .
C57 C 0.8421(5) 1.0367(5) 0.55607(17) 0.0290(10) Uani 1 1 d . . . . .
H57 H 0.8664 1.1128 0.5706 0.035 Uiso 1 1 calc R U . . .
C58 C 0.9266(6) 0.9462(5) 0.5781(2) 0.0442(13) Uani 1 1 d . . . . .
H58A H 0.9149 0.9384 0.6175 0.066 Uiso 1 1 calc R U . . .
H58B H 1.0100 0.9684 0.5708 0.066 Uiso 1 1 calc R U . . .
H58C H 0.9096 0.8733 0.5603 0.066 Uiso 1 1 calc R U . . .
C59 C 0.7149(6) 1.0099(5) 0.5744(2) 0.0404(13) Uani 1 1 d . . . . .
H59A H 0.7153 0.9906 0.6133 0.061 Uiso 1 1 calc R U . . .
H59B H 0.6838 0.9452 0.5535 0.061 Uiso 1 1 calc R U . . .
H59C H 0.6634 1.0764 0.5684 0.061 Uiso 1 1 calc R U . . .
C60 C 0.5602(4) 0.9536(4) 0.43412(17) 0.0226(9) Uani 1 1 d . . . . .
H60A H 0.5515 1.0219 0.4567 0.034 Uiso 1 1 calc R U . . .
H60B H 0.6032 0.8948 0.4548 0.034 Uiso 1 1 calc R U . . .
H60C H 0.4805 0.9252 0.4239 0.034 Uiso 1 1 calc R U . . .
C61 C 0.5075(4) 0.7608(4) 0.26855(18) 0.0206(8) Uani 1 1 d . . . . .
C62 C 0.5242(4) 0.5874(4) 0.33340(16) 0.0180(8) Uani 1 1 d . . . . .
C63 C 0.4171(5) 0.7648(4) 0.36182(16) 0.0213(9) Uani 1 1 d . . . . .
C64 C 0.6220(5) 0.6962(4) 0.41124(17) 0.0227(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cr1 C31 1.811(5) . ?
Cr1 C30 1.852(5) . ?
Cr1 C29 1.886(4) . ?
Cr1 C32 1.899(4) . ?
Cr1 N1 2.165(4) . ?
Cr1 P1 2.4085(13) . ?
Cr2 C62 1.827(5) . ?
Cr2 C63 1.841(5) . ?
Cr2 C61 1.892(5) . ?
Cr2 C64 1.915(4) . ?
Cr2 N3 2.150(4) . ?
Cr2 P3 2.3795(14) . ?
P1 C9 1.836(4) . ?
P1 C13 1.836(4) . ?
P1 C10 1.867(4) . ?
P2 C21 1.851(4) . ?
P2 C25 1.858(4) . ?
P2 C22 1.881(5) . ?
P3 C41 1.831(4) . ?
P3 C48 1.851(4) . ?
P3 C51 1.856(4) . ?
P4 C47 1.852(5) . ?
P4 C57 1.861(4) . ?
P4 C54 1.867(6) . ?
O1 C29 1.159(5) . ?
O2 C30 1.166(6) . ?
O3 C31 1.173(5) . ?
O4 C32 1.136(5) . ?
O5 C61 1.159(6) . ?
O6 C62 1.164(6) . ?
O7 C63 1.162(6) . ?
O8 C64 1.142(6) . ?
N1 N2 1.356(5) . ?
N1 C1 1.361(5) . ?
N2 C3 1.358(5) . ?
N2 C28 1.457(5) . ?
N3 C33 1.345(5) . ?
N3 N4 1.364(5) . ?
N4 C35 1.361(6) . ?
N4 C60 1.439(5) . ?
C1 C2 1.397(6) . ?
C1 C4 1.469(6) . ?
C2 C3 1.368(6) . ?
C2 H2 0.9500 . ?
C3 C16 1.482(6) . ?
C4 C5 1.386(6) . ?
C4 C9 1.422(6) . ?
C5 C6 1.383(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(6) . ?
C8 H8 0.9500 . ?
C10 C11 1.526(5) . ?
C10 C12 1.531(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.514(6) . ?
C13 C15 1.531(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.383(6) . ?
C16 C21 1.405(6) . ?
C17 C18 1.399(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C22 C23 1.508(6) . ?
C22 C24 1.525(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 1.526(6) . ?
C25 C27 1.541(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C34 1.412(6) . ?
C33 C36 1.479(5) . ?
C34 C35 1.375(6) . ?
C34 H34 0.9500 . ?
C35 C42 1.476(6) . ?
C36 C41 1.400(6) . ?
C36 C37 1.405(6) . ?
C37 C38 1.386(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(6) . ?
C40 H40 0.9500 . ?
C42 C47 1.408(6) . ?
C42 C43 1.413(7) . ?
C43 C44 1.376(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.404(6) . ?
C46 H46 0.9500 . ?
C48 C49 1.520(6) . ?
C48 C50 1.522(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.540(7) . ?
C51 C52 1.546(6) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.517(8) . ?
C54 C55 1.531(7) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.519(8) . ?
C57 C58 1.519(7) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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
C31 Cr1 C30 85.6(2) . . ?
C31 Cr1 C29 84.26(18) . . ?
C30 Cr1 C29 88.0(2) . . ?
C31 Cr1 C32 87.30(19) . . ?
C30 Cr1 C32 87.15(19) . . ?
C29 Cr1 C32 170.56(19) . . ?
C31 Cr1 N1 175.38(17) . . ?
C30 Cr1 N1 98.22(17) . . ?
C29 Cr1 N1 98.42(16) . . ?
C32 Cr1 N1 90.28(17) . . ?
C31 Cr1 P1 96.74(15) . . ?
C30 Cr1 P1 175.03(13) . . ?
C29 Cr1 P1 96.60(15) . . ?
C32 Cr1 P1 88.57(15) . . ?
N1 Cr1 P1 79.25(10) . . ?
C62 Cr2 C63 86.0(2) . . ?
C62 Cr2 C61 88.31(19) . . ?
C63 Cr2 C61 84.13(19) . . ?
C62 Cr2 C64 85.51(19) . . ?
C63 Cr2 C64 92.0(2) . . ?
C61 Cr2 C64 172.9(2) . . ?
C62 Cr2 N3 176.39(17) . . ?
C63 Cr2 N3 97.59(17) . . ?
C61 Cr2 N3 91.43(17) . . ?
C64 Cr2 N3 94.95(17) . . ?
C62 Cr2 P3 93.60(14) . . ?
C63 Cr2 P3 172.90(14) . . ?
C61 Cr2 P3 88.77(14) . . ?
C64 Cr2 P3 95.00(15) . . ?
N3 Cr2 P3 82.80(10) . . ?
C9 P1 C13 105.18(19) . . ?
C9 P1 C10 98.66(18) . . ?
C13 P1 C10 106.4(2) . . ?
C9 P1 Cr1 105.75(15) . . ?
C13 P1 Cr1 119.69(15) . . ?
C10 P1 Cr1 118.26(14) . . ?
C21 P2 C25 101.5(2) . . ?
C21 P2 C22 96.5(2) . . ?
C25 P2 C22 105.3(2) . . ?
C41 P3 C48 104.1(2) . . ?
C41 P3 C51 103.61(19) . . ?
C48 P3 C51 101.8(2) . . ?
C41 P3 Cr2 106.61(15) . . ?
C48 P3 Cr2 122.37(13) . . ?
C51 P3 Cr2 116.29(15) . . ?
C47 P4 C57 102.5(2) . . ?
C47 P4 C54 101.1(2) . . ?
C57 P4 C54 103.2(2) . . ?
N2 N1 C1 105.9(3) . . ?
N2 N1 Cr1 126.2(3) . . ?
C1 N1 Cr1 127.8(3) . . ?
N1 N2 C3 111.1(3) . . ?
N1 N2 C28 122.4(3) . . ?
C3 N2 C28 126.5(4) . . ?
C33 N3 N4 104.4(3) . . ?
C33 N3 Cr2 128.7(3) . . ?
N4 N3 Cr2 126.9(3) . . ?
C35 N4 N3 112.7(3) . . ?
C35 N4 C60 124.9(4) . . ?
N3 N4 C60 122.4(4) . . ?
N1 C1 C2 109.1(4) . . ?
N1 C1 C4 126.2(4) . . ?
C2 C1 C4 124.6(4) . . ?
C3 C2 C1 106.7(4) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
N2 C3 C2 107.0(4) . . ?
N2 C3 C16 122.7(4) . . ?
C2 C3 C16 130.2(4) . . ?
C5 C4 C9 118.6(4) . . ?
C5 C4 C1 118.7(4) . . ?
C9 C4 C1 122.6(4) . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 118.8(4) . . ?
C8 C9 P1 123.2(3) . . ?
C4 C9 P1 118.0(3) . . ?
C11 C10 C12 111.8(3) . . ?
C11 C10 P1 114.5(3) . . ?
C12 C10 P1 112.1(3) . . ?
C11 C10 H10 105.9 . . ?
C12 C10 H10 105.9 . . ?
P1 C10 H10 105.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 109.7(4) . . ?
C14 C13 P1 111.8(3) . . ?
C15 C13 P1 111.3(3) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
P1 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.1(4) . . ?
C17 C16 C3 119.0(4) . . ?
C21 C16 C3 120.8(4) . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 118.0(4) . . ?
C20 C21 P2 122.7(3) . . ?
C16 C21 P2 119.1(3) . . ?
C23 C22 C24 110.2(4) . . ?
C23 C22 P2 113.6(3) . . ?
C24 C22 P2 109.0(3) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
P2 C22 H22 108.0 . . ?
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 . . ?
C26 C25 C27 107.6(4) . . ?
C26 C25 P2 109.5(3) . . ?
C27 C25 P2 111.1(3) . . ?
C26 C25 H25 109.5 . . ?
C27 C25 H25 109.5 . . ?
P2 C25 H25 109.5 . . ?
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 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 Cr1 170.5(4) . . ?
O2 C30 Cr1 174.4(4) . . ?
O3 C31 Cr1 176.0(4) . . ?
O4 C32 Cr1 174.1(4) . . ?
N3 C33 C34 111.0(3) . . ?
N3 C33 C36 124.9(4) . . ?
C34 C33 C36 124.0(4) . . ?
C35 C34 C33 105.8(4) . . ?
C35 C34 H34 127.1 . . ?
C33 C34 H34 127.1 . . ?
N4 C35 C34 106.2(4) . . ?
N4 C35 C42 124.4(4) . . ?
C34 C35 C42 129.3(4) . . ?
C41 C36 C37 119.5(4) . . ?
C41 C36 C33 124.5(4) . . ?
C37 C36 C33 115.8(4) . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C41 121.3(4) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C36 118.4(4) . . ?
C40 C41 P3 121.5(3) . . ?
C36 C41 P3 120.0(3) . . ?
C47 C42 C43 120.4(4) . . ?
C47 C42 C35 122.4(4) . . ?
C43 C42 C35 117.2(4) . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.9(5) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 121.3(4) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C42 117.8(4) . . ?
C46 C47 P4 122.2(4) . . ?
C42 C47 P4 119.8(3) . . ?
C49 C48 C50 108.9(4) . . ?
C49 C48 P3 114.7(3) . . ?
C50 C48 P3 112.3(3) . . ?
C49 C48 H48 106.8 . . ?
C50 C48 H48 106.8 . . ?
P3 C48 H48 106.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 111.3(4) . . ?
C53 C51 P3 113.1(3) . . ?
C52 C51 P3 110.3(3) . . ?
C53 C51 H51 107.3 . . ?
C52 C51 H51 107.3 . . ?
P3 C51 H51 107.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C55 112.0(5) . . ?
C56 C54 P4 117.4(4) . . ?
C55 C54 P4 108.2(4) . . ?
C56 C54 H54 106.1 . . ?
C55 C54 H54 106.1 . . ?
P4 C54 H54 106.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C58 109.0(4) . . ?
C59 C57 P4 108.4(4) . . ?
C58 C57 P4 111.3(3) . . ?
C59 C57 H57 109.4 . . ?
C58 C57 H57 109.4 . . ?
P4 C57 H57 109.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C60 H60A 109.5 . . ?
N4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O5 C61 Cr2 172.8(4) . . ?
O6 C62 Cr2 177.6(4) . . ?
O7 C63 Cr2 172.6(4) . . ?
O8 C64 Cr2 172.1(4) . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.065

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mo
_database_code_depnum_ccdc_archive 'CCDC 2271361'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H43 Mo N2 O3 P2'
_chemical_formula_weight         685.58

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'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.657(4)
_cell_length_b                   11.411(4)
_cell_length_c                   15.818(6)
_cell_angle_alpha                80.058(5)
_cell_angle_beta                 82.957(5)
_cell_angle_gamma                70.181(4)
_cell_volume                     1611.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.543
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35078
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         30.194
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9448
_reflns_number_gt                7847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.2084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9448
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo1 Mo 0.26130(2) 0.53777(2) 0.73319(2) 0.02030(5) Uani 1 1 d . . . . .
P1 P 0.23052(5) 0.72986(4) 0.62596(3) 0.02062(10) Uani 1 1 d . . . . .
P2 P 0.31001(7) 0.33952(5) 0.83782(3) 0.03052(13) Uani 1 1 d . . . . .
O1 O -0.03621(17) 0.68312(16) 0.82299(11) 0.0398(4) Uani 1 1 d . . . . .
O2 O 0.06474(18) 0.44553(17) 0.63007(11) 0.0434(4) Uani 1 1 d . . . . .
O3 O 0.3973(9) 0.6461(4) 0.86303(19) 0.0403(10) Uani 0.88(2) 1 d . . P A 1
O3' O 0.339(5) 0.671(3) 0.8688(15) 0.0403(10) Uani 0.12(2) 1 d . . P A 2
N1 N 0.6507(7) 0.5257(6) 0.7084(3) 0.0196(8) Uani 0.602(4) 1 d . . P B 1
N2 N 0.6692(8) 0.4102(5) 0.7584(3) 0.0228(8) Uani 0.602(4) 1 d . . P B 1
C1 C 0.7158(4) 0.6115(3) 0.7332(2) 0.0253(8) Uani 0.602(4) 1 d . . P B 1
H1A H 0.8228 0.5710 0.7347 0.038 Uiso 0.602(4) 1 calc R U P B 1
H1B H 0.6736 0.6331 0.7903 0.038 Uiso 0.602(4) 1 calc R U P B 1
H1C H 0.6948 0.6882 0.6912 0.038 Uiso 0.602(4) 1 calc R U P B 1
N1' N 0.6547(12) 0.5437(10) 0.6819(4) 0.0196(8) Uani 0.398(4) 1 d . . P B 2
N2' N 0.6659(13) 0.4368(9) 0.7355(6) 0.0228(8) Uani 0.398(4) 1 d . . P B 2
C1' C 0.7506(7) 0.4050(7) 0.8081(4) 0.0496(19) Uani 0.398(4) 1 d . . P B 2
H1D H 0.8448 0.4202 0.7912 0.074 Uiso 0.398(4) 1 calc R U P B 2
H1E H 0.7692 0.3159 0.8308 0.074 Uiso 0.398(4) 1 calc R U P B 2
H1F H 0.6965 0.4568 0.8525 0.074 Uiso 0.398(4) 1 calc R U P B 2
C2 C 0.55761(19) 0.55082(18) 0.63805(14) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.5082(2) 0.44561(18) 0.65021(13) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.4406 0.4308 0.6179 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5818(2) 0.36763(19) 0.72121(13) 0.0281(4) Uani 1 1 d . . . . .
C5 C 0.5314(2) 0.65798(18) 0.56814(14) 0.0267(4) Uani 1 1 d . . . . .
C6 C 0.6546(2) 0.6748(2) 0.51690(15) 0.0334(5) Uani 1 1 d . . . . .
H6 H 0.7505 0.6194 0.5295 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6385(3) 0.7704(2) 0.44870(16) 0.0409(6) Uani 1 1 d . . . . .
H7 H 0.7229 0.7814 0.4152 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4987(3) 0.8503(2) 0.42917(15) 0.0409(6) Uani 1 1 d . . . . .
H8 H 0.4869 0.9150 0.3813 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3751(3) 0.8356(2) 0.47992(14) 0.0343(5) Uani 1 1 d . . . . .
H9 H 0.2798 0.8911 0.4662 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3889(2) 0.74057(18) 0.55071(13) 0.0261(4) Uani 1 1 d . . . . .
C11 C 0.5882(3) 0.2367(2) 0.75633(13) 0.0318(5) Uani 1 1 d . . . . .
C12 C 0.7197(3) 0.1404(2) 0.73976(15) 0.0428(6) Uani 1 1 d . . . . .
H12 H 0.8026 0.1609 0.7111 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7298(4) 0.0153(2) 0.76480(16) 0.0509(7) Uani 1 1 d . . . . .
H13 H 0.8195 -0.0497 0.7536 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6096(4) -0.0144(2) 0.80589(15) 0.0526(8) Uani 1 1 d . . . . .
H14 H 0.6152 -0.1001 0.8209 0.063 Uiso 1 1 calc R U . . .
C15 C 0.4797(3) 0.0802(2) 0.82564(14) 0.0446(6) Uani 1 1 d . . . . .
H15 H 0.3982 0.0584 0.8552 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4676(3) 0.2078(2) 0.80241(13) 0.0330(5) Uani 1 1 d . . . . .
C17 C 0.1923(2) 0.87400(18) 0.67922(14) 0.0265(4) Uani 1 1 d . . . . .
H17 H 0.1337 0.8613 0.7347 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3376(2) 0.8840(2) 0.70266(16) 0.0342(5) Uani 1 1 d . . . . .
H18A H 0.3872 0.9173 0.6511 0.051 Uiso 1 1 calc R U . . .
H18B H 0.4018 0.8005 0.7257 0.051 Uiso 1 1 calc R U . . .
H18C H 0.3163 0.9406 0.7461 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1045(3) 1.0002(2) 0.63047(15) 0.0349(5) Uani 1 1 d . . . . .
H19A H 0.1593 1.0174 0.5760 0.052 Uiso 1 1 calc R U . . .
H19B H 0.0893 1.0672 0.6654 0.052 Uiso 1 1 calc R U . . .
H19C H 0.0087 0.9970 0.6187 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0824(2) 0.7767(2) 0.54974(14) 0.0308(4) Uani 1 1 d . . . . .
H20 H 0.0739 0.8632 0.5198 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1204(3) 0.6884(2) 0.48062(15) 0.0362(5) Uani 1 1 d . . . . .
H21A H 0.0413 0.7166 0.4410 0.054 Uiso 1 1 calc R U . . .
H21B H 0.1307 0.6025 0.5084 0.054 Uiso 1 1 calc R U . . .
H21C H 0.2134 0.6901 0.4485 0.054 Uiso 1 1 calc R U . . .
C22 C -0.0663(2) 0.7819(2) 0.59819(16) 0.0402(6) Uani 1 1 d . . . . .
H22A H -0.1450 0.8201 0.5585 0.060 Uiso 1 1 calc R U . . .
H22B H -0.0839 0.8324 0.6450 0.060 Uiso 1 1 calc R U . . .
H22C H -0.0651 0.6964 0.6221 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1654(3) 0.2640(2) 0.87202(17) 0.0489(7) Uani 1 1 d . . . . .
H23 H 0.2074 0.1889 0.9154 0.059 Uiso 1 1 calc R U . C 1
C24 C 0.1213(4) 0.2176(3) 0.79708(19) 0.0575(8) Uani 1 1 d . . . . .
H24A H 0.0582 0.2895 0.7606 0.086 Uiso 1 1 calc R U . . .
H24B H 0.0674 0.1587 0.8199 0.086 Uiso 1 1 calc R U . . .
H24C H 0.2102 0.1749 0.7629 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0295(4) 0.3525(3) 0.9159(2) 0.0660(10) Uani 1 1 d . . . D 1
H25A H -0.0046 0.4330 0.8783 0.099 Uiso 1 1 calc R U . D 1
H25B H 0.0552 0.3665 0.9705 0.099 Uiso 1 1 calc R U . D 1
H25C H -0.0492 0.3145 0.9269 0.099 Uiso 1 1 calc R U . D 1
C26 C 0.3859(4) 0.3447(3) 0.9414(2) 0.0346(7) Uani 0.871(4) 1 d . . P E 1
H26 H 0.4768 0.3688 0.9241 0.042 Uiso 0.871(4) 1 calc R U P E 1
C27 C 0.4336(5) 0.2209(3) 1.00170(19) 0.0540(10) Uani 0.871(4) 1 d . . P E 1
H27A H 0.5102 0.1577 0.9718 0.081 Uiso 0.871(4) 1 calc R U P E 1
H27B H 0.3485 0.1919 1.0196 0.081 Uiso 0.871(4) 1 calc R U P E 1
H27C H 0.4729 0.2334 1.0525 0.081 Uiso 0.871(4) 1 calc R U P E 1
C28 C 0.2810(4) 0.4475(3) 0.99267(18) 0.0484(8) Uani 0.871(4) 1 d . . P E 1
H28A H 0.2217 0.5170 0.9529 0.073 Uiso 0.871(4) 1 calc R U P E 1
H28B H 0.3391 0.4789 1.0243 0.073 Uiso 0.871(4) 1 calc R U P E 1
H28C H 0.2157 0.4120 1.0334 0.073 Uiso 0.871(4) 1 calc R U P E 1
C26' C 0.335(3) 0.365(3) 0.9478(18) 0.0346(7) Uani 0.129(4) 1 d . . P E 2
H26' H 0.2627 0.4469 0.9624 0.042 Uiso 0.129(4) 1 calc R U P E 2
C27' C 0.318(4) 0.252(2) 1.0160(13) 0.0540(10) Uani 0.129(4) 1 d . . P E 2
H27D H 0.2140 0.2688 1.0363 0.081 Uiso 0.129(4) 1 calc R U P E 2
H27E H 0.3766 0.2417 1.0647 0.081 Uiso 0.129(4) 1 calc R U P E 2
H27F H 0.3529 0.1746 0.9893 0.081 Uiso 0.129(4) 1 calc R U P E 2
C28' C 0.495(3) 0.368(2) 0.9402(12) 0.0484(8) Uani 0.129(4) 1 d . . P E 2
H28D H 0.5647 0.2825 0.9401 0.073 Uiso 0.129(4) 1 calc R U P E 2
H28E H 0.5110 0.4033 0.9893 0.073 Uiso 0.129(4) 1 calc R U P E 2
H28F H 0.5122 0.4206 0.8866 0.073 Uiso 0.129(4) 1 calc R U P E 2
C29 C 0.3511(2) 0.60706(19) 0.81380(13) 0.0285(4) Uani 1 1 d . . . . .
C30 C 0.0756(2) 0.6240(2) 0.78983(14) 0.0287(4) Uani 1 1 d . . . . .
C31 C 0.1447(2) 0.4742(2) 0.66494(14) 0.0293(4) Uani 1 1 d . . . . .
C32 C 0.8648(4) 0.0209(3) 0.96790(18) 0.0552(7) Uani 1 1 d . . . . .
H32 H 0.7721 0.0354 0.9461 0.066 Uiso 1 1 calc R U . . .
C33 C 0.9885(4) -0.0713(3) 0.94056(17) 0.0553(8) Uani 1 1 d . . . . .
H33 H 0.9809 -0.1204 0.8996 0.066 Uiso 1 1 calc R U . . .
C34 C 1.1232(4) -0.0928(3) 0.97227(18) 0.0557(8) Uani 1 1 d . . . . .
H34 H 1.2079 -0.1567 0.9532 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mo1 C30 1.924(2) . ?
Mo1 C31 2.020(2) . ?
Mo1 C29 2.022(2) . ?
Mo1 P1 2.4835(9) . ?
Mo1 P2 2.5009(9) . ?
Mo1 C3 2.5538(19) . ?
P1 C10 1.845(2) . ?
P1 C20 1.862(2) . ?
P1 C17 1.882(2) . ?
P2 C16 1.849(2) . ?
P2 C23 1.858(2) . ?
P2 C26' 1.87(3) . ?
P2 C26 1.893(4) . ?
O1 C30 1.177(2) . ?
O2 C31 1.160(3) . ?
O3 C29 1.159(3) . ?
O3' C29 1.20(2) . ?
N1 N2 1.381(6) . ?
N1 C2 1.446(6) . ?
N1 C1 1.455(7) . ?
N2 C4 1.339(8) . ?
N1' C2 1.206(10) . ?
N1' N2' 1.340(9) . ?
N2' C4 1.369(13) . ?
N2' C1' 1.416(11) . ?
C2 C3 1.412(3) . ?
C2 C5 1.474(3) . ?
C3 C4 1.407(3) . ?
C4 C11 1.484(3) . ?
C5 C6 1.405(3) . ?
C5 C10 1.407(3) . ?
C6 C7 1.377(4) . ?
C7 C8 1.385(4) . ?
C8 C9 1.397(3) . ?
C9 C10 1.402(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.403(3) . ?
C12 C13 1.387(4) . ?
C13 C14 1.375(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.406(3) . ?
C17 C19 1.529(3) . ?
C17 C18 1.540(3) . ?
C20 C22 1.530(3) . ?
C20 C21 1.541(3) . ?
C23 C25 1.531(4) . ?
C23 C24 1.537(4) . ?
C26 C27 1.523(5) . ?
C26 C28 1.544(4) . ?
C26' C28' 1.55(3) . ?
C26' C27' 1.57(4) . ?
C32 C33 1.378(4) . ?
C32 C34 1.393(4) 2_757 ?
C33 C34 1.381(5) . ?
C34 C32 1.393(4) 2_757 ?

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
C30 Mo1 C31 86.71(8) . . ?
C30 Mo1 C29 85.18(9) . . ?
C31 Mo1 C29 171.49(8) . . ?
C30 Mo1 P1 88.44(7) . . ?
C31 Mo1 P1 91.25(7) . . ?
C29 Mo1 P1 91.12(7) . . ?
C30 Mo1 P2 95.20(7) . . ?
C31 Mo1 P2 90.05(7) . . ?
C29 Mo1 P2 88.10(7) . . ?
P1 Mo1 P2 176.198(19) . . ?
C30 Mo1 C3 174.07(8) . . ?
C31 Mo1 C3 95.16(7) . . ?
C29 Mo1 C3 93.16(8) . . ?
P1 Mo1 C3 85.90(5) . . ?
P2 Mo1 C3 90.43(5) . . ?
C10 P1 C20 100.45(10) . . ?
C10 P1 C17 100.57(9) . . ?
C20 P1 C17 103.73(9) . . ?
C10 P1 Mo1 118.64(7) . . ?
C20 P1 Mo1 119.15(8) . . ?
C17 P1 Mo1 111.71(8) . . ?
C16 P2 C23 102.19(11) . . ?
C16 P2 C26' 110.2(8) . . ?
C23 P2 C26' 96.0(9) . . ?
C16 P2 C26 96.72(12) . . ?
C23 P2 C26 104.83(14) . . ?
C16 P2 Mo1 113.57(7) . . ?
C23 P2 Mo1 121.25(11) . . ?
C26' P2 Mo1 111.9(9) . . ?
C26 P2 Mo1 114.86(11) . . ?
N2 N1 C2 114.2(5) . . ?
N2 N1 C1 119.0(5) . . ?
C2 N1 C1 126.6(4) . . ?
C4 N2 N1 100.7(5) . . ?
C2 N1' N2' 102.4(9) . . ?
N1' N2' C4 117.0(9) . . ?
N1' N2' C1' 120.4(10) . . ?
C4 N2' C1' 122.3(6) . . ?
N1' C2 C3 116.1(5) . . ?
C3 C2 N1 103.4(3) . . ?
N1' C2 C5 113.0(4) . . ?
C3 C2 C5 129.57(19) . . ?
N1 C2 C5 126.9(3) . . ?
C4 C3 C2 104.21(18) . . ?
C4 C3 Mo1 96.33(12) . . ?
C2 C3 Mo1 98.91(11) . . ?
N2 C4 C3 117.3(2) . . ?
N2' C4 C3 99.7(4) . . ?
N2 C4 C11 114.0(3) . . ?
N2' C4 C11 130.7(4) . . ?
C3 C4 C11 128.48(19) . . ?
C6 C5 C10 119.9(2) . . ?
C6 C5 C2 117.70(19) . . ?
C10 C5 C2 122.39(17) . . ?
C7 C6 C5 121.1(2) . . ?
C6 C7 C8 119.7(2) . . ?
C7 C8 C9 119.9(2) . . ?
C8 C9 C10 121.4(2) . . ?
C9 C10 C5 117.96(19) . . ?
C9 C10 P1 122.27(16) . . ?
C5 C10 P1 119.53(16) . . ?
C12 C11 C16 120.2(2) . . ?
C12 C11 C4 117.4(2) . . ?
C16 C11 C4 122.45(19) . . ?
C13 C12 C11 120.5(3) . . ?
C14 C13 C12 119.7(2) . . ?
C13 C14 C15 120.5(2) . . ?
C14 C15 C16 120.9(3) . . ?
C11 C16 C15 118.1(2) . . ?
C11 C16 P2 117.59(16) . . ?
C15 C16 P2 124.05(18) . . ?
C19 C17 C18 108.64(18) . . ?
C19 C17 P1 117.25(15) . . ?
C18 C17 P1 110.21(13) . . ?
C22 C20 C21 111.01(18) . . ?
C22 C20 P1 110.74(16) . . ?
C21 C20 P1 111.60(15) . . ?
C25 C23 C24 110.5(3) . . ?
C25 C23 P2 111.24(17) . . ?
C24 C23 P2 112.37(16) . . ?
C27 C26 C28 108.9(3) . . ?
C27 C26 P2 116.0(2) . . ?
C28 C26 P2 112.9(2) . . ?
C28' C26' C27' 111(2) . . ?
C28' C26' P2 103.2(14) . . ?
C27' C26' P2 109.9(18) . . ?
O3 C29 Mo1 176.7(3) . . ?
O3' C29 Mo1 151(2) . . ?
O1 C30 Mo1 176.15(19) . . ?
O2 C31 Mo1 172.91(17) . . ?
C33 C32 C34 119.5(3) . 2_757 ?
C32 C33 C34 120.4(3) . . ?
C33 C34 C32 120.1(3) . 2_757 ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.070

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mn
_database_code_depnum_ccdc_archive 'CCDC 2271362'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 Mn N2 O3 P2, 0.5(B2 F8)'
_chemical_formula_sum            'C32 H42 B F4 Mn N2 O3 P2'
_chemical_formula_weight         706.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   19.8964(5)
_cell_length_b                   19.8964(5)
_cell_length_c                   8.1120(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2781.04(16)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    39683
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.90
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.159
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32218
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.431
_diffrn_reflns_theta_min         4.445
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 1959 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3367
_reflns_number_total             3526
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area X-Red 2.3.0.0 (STOE, 2021) 
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.034
_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)+(0.0363P)²+3.6130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mn1 Mn 0.000000 0.68781(4) 0.333333 0.01076(18) Uani 1 2 d S T P . .
P1 P 0.12337(5) 0.73688(5) 0.23244(11) 0.0133(2) Uani 1 1 d . . . . .
O1 O 0.06546(18) 0.72583(19) 0.6725(3) 0.0311(7) Uani 1 1 d . . . . .
O2 O 0.000000 0.8361(2) 0.333333 0.0289(10) Uani 1 2 d S T P . .
N1 N 0.03748(17) 0.49503(18) 0.3581(4) 0.0125(6) Uani 1 1 d . . . . .
C2 C 0.000000 0.5849(2) 0.333333 0.0124(10) Uani 1 2 d S T P . .
C3 C 0.0805(2) 0.4532(2) 0.3610(5) 0.0180(8) Uani 1 1 d . . . . .
H3A H 0.067029 0.421728 0.458448 0.027 Uiso 1 1 calc R U . . .
H3B H 0.135156 0.489735 0.361110 0.027 Uiso 1 1 calc R U . . .
H3C H 0.067430 0.420664 0.265221 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1410(2) 0.6281(2) 0.4260(4) 0.0137(7) Uani 1 1 d . . . . .
C5 C 0.1784(2) 0.7031(2) 0.3545(4) 0.0143(7) Uani 1 1 d . . . . .
C6 C 0.2578(2) 0.7515(2) 0.3906(5) 0.0192(8) Uani 1 1 d . . . . .
H6 H 0.284743 0.800108 0.341176 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2965(2) 0.7284(2) 0.4982(5) 0.0209(9) Uani 1 1 d . . . . .
H7 H 0.349334 0.760516 0.516441 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2568(2) 0.6578(2) 0.5784(5) 0.0211(8) Uani 1 1 d . . . . .
H8 H 0.282152 0.643973 0.655893 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1791(2) 0.6076(2) 0.5431(5) 0.0167(8) Uani 1 1 d . . . . .
H9 H 0.152288 0.560201 0.597432 0.020 Uiso 1 1 calc R U . . .
C10 C 0.1347(2) 0.7126(2) 0.0163(5) 0.0190(8) Uani 1 1 d . . . . .
H10 H 0.108542 0.732556 -0.054113 0.023 Uiso 1 1 calc R U . . .
C11 C 0.0959(2) 0.6257(2) -0.0171(5) 0.0230(9) Uani 1 1 d . . . . .
H11A H 0.120680 0.603818 0.047694 0.034 Uiso 1 1 calc R U . . .
H11B H 0.100691 0.617164 -0.131936 0.034 Uiso 1 1 calc R U . . .
H11C H 0.041993 0.601252 0.011993 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2196(3) 0.7527(3) -0.0397(5) 0.0310(10) Uani 1 1 d . . . . .
H12A H 0.242896 0.807702 -0.024166 0.046 Uiso 1 1 calc R U . . .
H12B H 0.221810 0.741840 -0.154286 0.046 Uiso 1 1 calc R U . . .
H12C H 0.247134 0.733617 0.024122 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1860(2) 0.8439(2) 0.2364(5) 0.0215(8) Uani 1 1 d . . . . .
H13 H 0.238580 0.855670 0.207387 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1904(2) 0.8781(2) 0.4069(5) 0.0257(9) Uani 1 1 d . . . . .
H14A H 0.141189 0.873149 0.433986 0.038 Uiso 1 1 calc R U . . .
H14B H 0.229706 0.931958 0.407119 0.038 Uiso 1 1 calc R U . . .
H14C H 0.203223 0.850732 0.486981 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1601(3) 0.8813(2) 0.1047(6) 0.0285(10) Uani 1 1 d . . . . .
H15A H 0.163661 0.862650 -0.002215 0.043 Uiso 1 1 calc R U . . .
H15B H 0.192935 0.936688 0.108483 0.043 Uiso 1 1 calc R U . . .
H15C H 0.107321 0.868102 0.125161 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0400(2) 0.7096(2) 0.5422(5) 0.0187(7) Uani 1 1 d . . . . .
C17 C 0.000000 0.7775(3) 0.333333 0.0215(12) Uani 1 2 d S T P . .
C18 C 0.0608(2) 0.5716(2) 0.3749(4) 0.0113(7) Uani 1 1 d . . . . .
F1 F -0.0461(4) 0.3843(3) 0.6958(6) 0.0411(14) Uani 0.5 1 d . . P . .
F2 F 0.0755(3) 0.4556(3) 0.8019(8) 0.0397(13) Uani 0.5 1 d . . P . .
F3 F -0.0272(3) 0.4473(3) 0.9385(7) 0.0362(12) Uani 0.5 1 d . . P . .
F4 F -0.0113(3) 0.3430(3) 0.9268(7) 0.0333(12) Uani 0.5 1 d . . P . .
B1 B 0.000000 0.4083(3) 0.833333 0.0212(13) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mn1 P1 2.2917(9) 6 ?
Mn1 P1 2.2917(9) . ?
Mn1 C2 2.048(5) . ?
Mn1 C16 1.830(4) 6 ?
Mn1 C16 1.830(4) . ?
Mn1 C17 1.784(6) . ?
P1 C5 1.836(4) . ?
P1 C10 1.862(4) . ?
P1 C13 1.853(4) . ?
O1 C16 1.146(5) . ?
O2 C17 1.167(7) . ?
N1 N1 1.353(6) 6 ?
N1 C3 1.462(5) . ?
N1 C18 1.360(5) . ?
C2 C18 1.402(5) 6 ?
C2 C18 1.402(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.415(5) . ?
C4 C9 1.397(5) . ?
C4 C18 1.480(5) . ?
C5 C6 1.409(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9800 . ?
C10 C11 1.525(5) . ?
C10 C12 1.532(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.524(6) . ?
C13 C15 1.532(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
F1 F2 1.476(8) 6_556 ?
F1 F3 1.673(8) 6_556 ?
F1 F4 1.572(8) 6_556 ?
F1 B1 1.370(5) . ?
F2 F3 1.337(8) 6_556 ?
F2 B1 1.340(5) . ?
F3 B1 1.429(7) . ?
F4 F4 1.566(11) 6_556 ?
F4 B1 1.422(7) . ?

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
P1 Mn1 P1 167.42(6) 6 . ?
C2 Mn1 P1 83.71(3) . . ?
C2 Mn1 P1 83.71(3) . 6 ?
C16 Mn1 P1 89.02(11) . . ?
C16 Mn1 P1 89.03(12) 6 6 ?
C16 Mn1 P1 91.22(12) 6 . ?
C16 Mn1 P1 91.22(12) . 6 ?
C16 Mn1 C2 91.11(12) . . ?
C16 Mn1 C2 91.11(12) 6 . ?
C16 Mn1 C16 177.8(2) 6 . ?
C17 Mn1 P1 96.29(3) . 6 ?
C17 Mn1 P1 96.29(3) . . ?
C17 Mn1 C2 180.0 . . ?
C17 Mn1 C16 88.89(12) . . ?
C17 Mn1 C16 88.89(12) . 6 ?
C5 P1 Mn1 111.07(12) . . ?
C5 P1 C10 103.97(17) . . ?
C5 P1 C13 103.30(18) . . ?
C10 P1 Mn1 117.93(12) . . ?
C13 P1 Mn1 116.41(14) . . ?
C13 P1 C10 102.45(18) . . ?
N1 N1 C3 119.3(2) 6 . ?
N1 N1 C18 108.17(19) 6 . ?
C18 N1 C3 131.9(3) . . ?
C18 C2 Mn1 128.3(2) 6 . ?
C18 C2 Mn1 128.3(2) . . ?
C18 C2 C18 103.5(4) 6 . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C18 119.0(3) . . ?
C9 C4 C5 120.7(3) . . ?
C9 C4 C18 120.3(3) . . ?
C4 C5 P1 120.7(3) . . ?
C6 C5 P1 122.1(3) . . ?
C6 C5 C4 117.0(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
P1 C10 H10 106.6 . . ?
C11 C10 P1 113.8(3) . . ?
C11 C10 H10 106.6 . . ?
C11 C10 C12 109.8(3) . . ?
C12 C10 P1 112.9(3) . . ?
C12 C10 H10 106.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13 107.1 . . ?
C14 C13 P1 112.6(3) . . ?
C14 C13 H13 107.1 . . ?
C14 C13 C15 112.0(3) . . ?
C15 C13 P1 110.5(3) . . ?
C15 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 Mn1 177.6(4) . . ?
O2 C17 Mn1 180.0 . . ?
N1 C18 C2 110.1(3) . . ?
N1 C18 C4 120.9(3) . . ?
C2 C18 C4 129.0(3) . . ?
F2 F1 F3 91.4(4) 6_556 6_556 ?
F2 F1 F4 96.3(4) 6_556 6_556 ?
F4 F1 F3 87.8(4) 6_556 6_556 ?
B1 F1 F2 56.0(3) . 6_556 ?
B1 F1 F3 54.9(3) . 6_556 ?
B1 F1 F4 57.3(4) . 6_556 ?
F3 F2 F1 107.0(4) 6_556 6_556 ?
F3 F2 B1 64.5(4) 6_556 . ?
B1 F2 F1 58.0(3) . 6_556 ?
F2 F3 F1 97.6(4) 6_556 6_556 ?
F2 F3 B1 57.8(3) 6_556 . ?
B1 F3 F1 51.7(3) . 6_556 ?
F4 F4 F1 93.7(4) 6_556 6_556 ?
B1 F4 F1 54.2(3) . 6_556 ?
B1 F4 F4 56.6(3) . 6_556 ?
F1 B1 F1 178.4(7) . 6_556 ?
F1 B1 F3 107.8(4) 6_556 6_556 ?
F1 B1 F3 73.4(4) 6_556 . ?
F1 B1 F3 107.8(4) . . ?
F1 B1 F3 73.4(4) . 6_556 ?
F1 B1 F4 68.5(4) 6_556 . ?
F1 B1 F4 68.5(4) . 6_556 ?
F1 B1 F4 110.1(5) 6_556 6_556 ?
F1 B1 F4 110.1(5) . . ?
F2 B1 F1 114.2(4) . . ?
F2 B1 F1 66.0(4) 6_556 . ?
F2 B1 F1 66.0(4) . 6_556 ?
F2 B1 F1 114.2(4) 6_556 6_556 ?
F2 B1 F2 163.8(7) 6_556 . ?
F2 B1 F3 57.6(3) 6_556 . ?
F2 B1 F3 57.6(3) . 6_556 ?
F2 B1 F3 109.2(5) . . ?
F2 B1 F3 109.2(5) 6_556 6_556 ?
F2 B1 F4 83.3(4) 6_556 . ?
F2 B1 F4 83.3(4) . 6_556 ?
F2 B1 F4 110.6(4) 6_556 6_556 ?
F2 B1 F4 110.6(4) . . ?
F3 B1 F3 85.9(6) 6_556 . ?
F4 B1 F3 104.3(3) . . ?
F4 B1 F3 104.3(3) 6_556 6_556 ?
F4 B1 F3 167.0(4) 6_556 . ?
F4 B1 F3 167.0(4) . 6_556 ?
F4 B1 F4 66.8(5) . 6_556 ?

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
Mn1 P1 C5 C4 33.9(3) . . . . ?
Mn1 P1 C5 C6 -141.8(3) . . . . ?
Mn1 P1 C10 C11 -57.5(3) . . . . ?
Mn1 P1 C10 C12 176.6(3) . . . . ?
Mn1 P1 C13 C14 53.3(3) . . . . ?
Mn1 P1 C13 C15 -72.8(3) . . . . ?
Mn1 C2 C18 N1 -179.70(16) . . . . ?
Mn1 C2 C18 C4 -1.4(4) . . . . ?
P1 C5 C6 C7 172.5(3) . . . . ?
N1 N1 C18 C2 -0.8(4) 6 . . . ?
N1 N1 C18 C4 -179.3(3) 6 . . . ?
C3 N1 C18 C2 169.3(3) . . . . ?
C3 N1 C18 C4 -9.1(6) . . . . ?
C4 C5 C6 C7 -3.3(5) . . . . ?
C5 P1 C10 C11 66.0(3) . . . . ?
C5 P1 C10 C12 -60.0(3) . . . . ?
C5 P1 C13 C14 -68.7(3) . . . . ?
C5 P1 C13 C15 165.2(3) . . . . ?
C5 C4 C9 C8 -6.5(6) . . . . ?
C5 C4 C18 N1 142.5(3) . . . . ?
C5 C4 C18 C2 -35.6(5) . . . . ?
C5 C6 C7 C8 -2.7(6) . . . . ?
C6 C7 C8 C9 4.2(6) . . . . ?
C7 C8 C9 C4 0.3(6) . . . . ?
C9 C4 C5 P1 -168.0(3) . . . . ?
C9 C4 C5 C6 7.9(5) . . . . ?
C9 C4 C18 N1 -37.5(5) . . . . ?
C9 C4 C18 C2 144.4(3) . . . . ?
C10 P1 C5 C4 -93.9(3) . . . . ?
C10 P1 C5 C6 90.4(3) . . . . ?
C10 P1 C13 C14 -176.5(3) . . . . ?
C10 P1 C13 C15 57.4(3) . . . . ?
C13 P1 C5 C4 159.4(3) . . . . ?
C13 P1 C5 C6 -16.3(4) . . . . ?
C13 P1 C10 C11 173.3(3) . . . . ?
C13 P1 C10 C12 47.4(3) . . . . ?
C18 C2 C18 N1 0.30(16) 6 . . . ?
C18 C2 C18 C4 178.6(4) 6 . . . ?
C18 C4 C5 P1 12.0(5) . . . . ?
C18 C4 C5 C6 -172.1(3) . . . . ?
C18 C4 C9 C8 173.5(3) . . . . ?
F1 F2 B1 F1 -178.3(8) 6_556 . . . ?
F1 F2 B1 F2 94.5(3) 6_556 . . 6_556 ?
F1 F2 B1 F3 132.8(5) 6_556 . . 6_556 ?
F1 F2 B1 F3 60.9(4) 6_556 . . . ?
F1 F2 B1 F4 -53.4(4) 6_556 . . . ?
F1 F2 B1 F4 -115.5(5) 6_556 . . 6_556 ?
F1 F3 B1 F1 178.9(5) 6_556 . . . ?
F1 F3 B1 F2 -56.4(4) 6_556 . . . ?
F1 F3 B1 F2 134.1(5) 6_556 . . 6_556 ?
F1 F3 B1 F3 -110.0(4) 6_556 . . 6_556 ?
F1 F3 B1 F4 107.5(18) 6_556 . . 6_556 ?
F1 F3 B1 F4 61.9(4) 6_556 . . . ?
F1 F4 B1 F1 179.2(3) 6_556 . . . ?
F1 F4 B1 F2 52.0(4) 6_556 . . . ?
F1 F4 B1 F2 -119.4(4) 6_556 . . 6_556 ?
F1 F4 B1 F3 -65.3(4) 6_556 . . . ?
F1 F4 B1 F3 75.9(17) 6_556 . . 6_556 ?
F1 F4 B1 F4 124.8(5) 6_556 . . 6_556 ?
F2 F1 B1 F2 -162.2(8) 6_556 . . . ?
F2 F1 B1 F3 -40.6(4) 6_556 . . . ?
F2 F1 B1 F3 -120.6(5) 6_556 . . 6_556 ?
F2 F1 B1 F4 126.1(5) 6_556 . . 6_556 ?
F2 F1 B1 F4 72.6(4) 6_556 . . . ?
F2 F3 B1 F1 44.8(5) 6_556 . . . ?
F2 F3 B1 F1 -134.1(5) 6_556 . . 6_556 ?
F2 F3 B1 F2 169.4(4) 6_556 . . . ?
F2 F3 B1 F3 115.9(5) 6_556 . . 6_556 ?
F2 F3 B1 F4 -26.6(18) 6_556 . . 6_556 ?
F2 F3 B1 F4 -72.3(4) 6_556 . . . ?
F3 F1 B1 F2 -41.7(5) 6_556 . . . ?
F3 F1 B1 F2 120.6(5) 6_556 . . 6_556 ?
F3 F1 B1 F3 79.9(6) 6_556 . . . ?
F3 F1 B1 F4 -113.3(4) 6_556 . . 6_556 ?
F3 F1 B1 F4 -166.8(4) 6_556 . . . ?
F3 F2 B1 F1 48.9(6) 6_556 . . . ?
F3 F2 B1 F1 -132.8(5) 6_556 . . 6_556 ?
F3 F2 B1 F2 -38.3(3) 6_556 . . 6_556 ?
F3 F2 B1 F3 -71.9(6) 6_556 . . . ?
F3 F2 B1 F4 111.7(4) 6_556 . . 6_556 ?
F3 F2 B1 F4 173.8(5) 6_556 . . . ?
F4 F1 B1 F2 71.6(5) 6_556 . . . ?
F4 F1 B1 F2 -126.1(5) 6_556 . . 6_556 ?
F4 F1 B1 F3 -166.8(5) 6_556 . . . ?
F4 F1 B1 F3 113.3(4) 6_556 . . 6_556 ?
F4 F1 B1 F4 -53.5(6) 6_556 . . . ?
F4 F4 B1 F1 -124.8(5) 6_556 . . 6_556 ?
F4 F4 B1 F1 54.5(5) 6_556 . . . ?
F4 F4 B1 F2 115.9(4) 6_556 . . 6_556 ?
F4 F4 B1 F2 -72.7(5) 6_556 . . . ?
F4 F4 B1 F3 170.0(4) 6_556 . . . ?
F4 F4 B1 F3 -48.9(19) 6_556 . . 6_556 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 111 electrons were 
found in a volume of 462Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 126 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.728 462.1 110.7 '3 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fe2
_database_code_depnum_ccdc_archive 'CCDC 2271360'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;TU Wien
Austria
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H42 B Cl F4 Fe N2 O2 P2'
_chemical_formula_weight         714.71

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   20.046(3)
_cell_length_b                   20.046(3)
_cell_length_c                   7.9727(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2774.7(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_T_max  0.246
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49104
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         30.216
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5421
_reflns_number_gt                4595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+0.1094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5421
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.31682(3) 1.0000 0.3333 0.01545(13) Uani 1 2 d S T P . .
Cl1 Cl 0.28820(13) 0.94599(13) 0.6096(4) 0.0271(4) Uani 0.5 1 d . . P . .
P1 P 0.26627(4) 0.87862(4) 0.22552(10) 0.01974(17) Uani 1 1 d . . . . .
F1 F 0.5701(3) 0.9527(3) 0.9659(6) 0.0563(14) Uani 0.5 1 d . . P . .
F2 F 0.6239(3) 1.0751(3) 0.8647(7) 0.0555(14) Uani 0.5 1 d . . P . .
F3 F 0.6498(3) 0.9879(3) 0.7364(7) 0.0466(11) Uani 0.5 1 d . . P . .
F4 F 0.5317(3) 0.9740(3) 0.7195(6) 0.0521(13) Uani 0.5 1 d . . P . .
O1 O 0.1698(2) 1.0000 0.3333 0.0768(19) Uani 1 2 d S T P . .
O2 O 0.2718(5) 0.9313(5) 0.6680(10) 0.054(3) Uani 0.5 1 d . . P . .
N1 N 0.50535(14) 0.96267(13) 0.3572(3) 0.0169(5) Uani 1 1 d . . . . .
C1 C 0.29870(17) 0.82230(17) 0.3491(4) 0.0202(6) Uani 1 1 d . . . . .
C2 C 0.37273(17) 0.85908(16) 0.4212(4) 0.0183(6) Uani 1 1 d . . . . .
C3 C 0.39309(18) 0.82004(17) 0.5379(4) 0.0217(6) Uani 1 1 d . . . . .
H3 H 0.4410 0.8467 0.5951 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3430(2) 0.74185(19) 0.5701(5) 0.0293(7) Uani 1 1 d . . . . .
H4 H 0.3571 0.7150 0.6475 0.035 Uiso 1 1 calc R U . . .
C5 C 0.27246(19) 0.70368(18) 0.4884(4) 0.0289(7) Uani 1 1 d . . . . .
H5 H 0.2395 0.6500 0.5057 0.035 Uiso 1 1 calc R U . . .
C6 C 0.24978(18) 0.74319(17) 0.3818(4) 0.0251(6) Uani 1 1 d . . . . .
H6 H 0.2006 0.7166 0.3299 0.030 Uiso 1 1 calc R U . . .
C7 C 0.42914(16) 0.93926(16) 0.3739(3) 0.0165(5) Uani 1 1 d . . . . .
C8 C 0.41655(19) 1.0000 0.3333 0.0148(7) Uani 1 2 d S T P . .
C9 C 0.54707(18) 0.91962(17) 0.3540(4) 0.0231(6) Uani 1 1 d . . . . .
H9A H 0.5101 0.8643 0.3463 0.035 Uiso 1 1 calc R U . . .
H9B H 0.5775 0.9302 0.4569 0.035 Uiso 1 1 calc R U . . .
H9C H 0.5815 0.9357 0.2565 0.035 Uiso 1 1 calc R U . . .
C10 C 0.29133(18) 0.87014(17) 0.0051(4) 0.0268(7) Uani 1 1 d . . . . .
H10 H 0.2737 0.8995 -0.0662 0.032 Uiso 1 1 calc R U . . .
C11 C 0.37783(19) 0.90545(19) -0.0243(4) 0.0296(7) Uani 1 1 d . . . . .
H11A H 0.3875 0.9031 -0.1440 0.044 Uiso 1 1 calc R U . . .
H11B H 0.3969 0.8766 0.0397 0.044 Uiso 1 1 calc R U . . .
H11C H 0.4046 0.9593 0.0127 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2496(2) 0.7865(2) -0.0589(5) 0.0407(9) Uani 1 1 d . . . . .
H12A H 0.2607 0.7859 -0.1785 0.061 Uiso 1 1 calc R U . . .
H12B H 0.1940 0.7639 -0.0429 0.061 Uiso 1 1 calc R U . . .
H12C H 0.2677 0.7565 0.0038 0.061 Uiso 1 1 calc R U . . .
C13 C 0.15905(18) 0.81785(18) 0.2268(5) 0.0306(7) Uani 1 1 d . . . . .
H13 H 0.1464 0.7647 0.1935 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1240(2) 0.8114(2) 0.3999(5) 0.0395(9) Uani 1 1 d . . . . .
H14A H 0.1282 0.8607 0.4301 0.059 Uiso 1 1 calc R U . . .
H14B H 0.1516 0.7981 0.4827 0.059 Uiso 1 1 calc R U . . .
H14C H 0.0696 0.7711 0.3981 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1234(2) 0.8457(2) 0.0939(6) 0.0436(10) Uani 1 1 d . . . . .
H15A H 0.1415 0.8412 -0.0175 0.065 Uiso 1 1 calc R U . . .
H15B H 0.1389 0.8996 0.1155 0.065 Uiso 1 1 calc R U . . .
H15C H 0.0672 0.8140 0.0987 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2269(3) 1.0000 0.3333 0.0411(14) Uani 1 2 d S T P . .
C17 C 0.2932(4) 0.9608(4) 0.5275(11) 0.0211(13) Uani 0.5 1 d . . P . .
B1 B 0.5961(3) 1.0000 0.8333 0.0291(11) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Fe1 C17 1.693(9) . ?
Fe1 C17 1.693(9) 5_675 ?
Fe1 C16 1.803(5) . ?
Fe1 C8 1.999(4) . ?
Fe1 P1 2.2849(8) 5_675 ?
Fe1 P1 2.2849(8) . ?
Fe1 Cl1 2.394(3) . ?
Fe1 Cl1 2.394(3) 5_675 ?
Cl1 O2 0.561(6) . ?
Cl1 C17 0.705(8) . ?
P1 C1 1.844(3) . ?
P1 C10 1.859(3) . ?
P1 C13 1.867(3) . ?
F1 B1 1.339(5) . ?
F1 F2 1.402(7) 5_676 ?
F1 F4 1.616(7) 5_676 ?
F1 F3 1.641(7) 5_676 ?
F2 B1 1.342(5) . ?
F2 F4 1.361(7) 5_676 ?
F2 F1 1.402(7) 5_676 ?
F3 B1 1.441(6) . ?
F3 F3 1.602(11) 5_676 ?
F3 F1 1.641(7) 5_676 ?
F4 F2 1.362(7) 5_676 ?
F4 B1 1.446(6) . ?
F4 F1 1.616(8) 5_676 ?
O1 C16 1.146(7) . ?
O2 C17 1.239(9) . ?
N1 N1 1.351(5) 5_675 ?
N1 C7 1.362(4) . ?
N1 C9 1.472(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.411(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.479(4) . ?
C3 C4 1.399(4) . ?
C4 C5 1.388(5) . ?
C5 C6 1.384(5) . ?
C7 C8 1.399(4) . ?
C8 C7 1.399(4) 5_675 ?
C10 C11 1.528(4) . ?
C10 C12 1.539(4) . ?
C13 C14 1.525(6) . ?
C13 C15 1.530(5) . ?
B1 F1 1.339(5) 5_676 ?
B1 F2 1.342(5) 5_676 ?
B1 F3 1.441(6) 5_676 ?
B1 F4 1.446(6) 5_676 ?

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
C17 Fe1 C17 174.6(5) . 5_675 ?
C17 Fe1 C16 87.3(2) . . ?
C17 Fe1 C16 87.3(2) 5_675 . ?
C17 Fe1 C8 92.7(2) . . ?
C17 Fe1 C8 92.7(2) 5_675 . ?
C16 Fe1 C8 180.0 . . ?
C17 Fe1 P1 91.8(2) . 5_675 ?
C17 Fe1 P1 88.7(2) 5_675 5_675 ?
C16 Fe1 P1 95.11(2) . 5_675 ?
C8 Fe1 P1 84.89(2) . 5_675 ?
C17 Fe1 P1 88.7(2) . . ?
C17 Fe1 P1 91.8(2) 5_675 . ?
C16 Fe1 P1 95.11(2) . . ?
C8 Fe1 P1 84.89(2) . . ?
P1 Fe1 P1 169.79(4) 5_675 . ?
C17 Fe1 Cl1 2.0(3) . . ?
C17 Fe1 Cl1 176.5(2) 5_675 . ?
C16 Fe1 Cl1 89.23(5) . . ?
C8 Fe1 Cl1 90.77(5) . . ?
P1 Fe1 Cl1 90.93(5) 5_675 . ?
P1 Fe1 Cl1 89.20(5) . . ?
C17 Fe1 Cl1 176.5(2) . 5_675 ?
C17 Fe1 Cl1 2.0(3) 5_675 5_675 ?
C16 Fe1 Cl1 89.23(5) . 5_675 ?
C8 Fe1 Cl1 90.77(5) . 5_675 ?
P1 Fe1 Cl1 89.21(5) 5_675 5_675 ?
P1 Fe1 Cl1 90.93(5) . 5_675 ?
Cl1 Fe1 Cl1 178.45(11) . 5_675 ?
O2 Cl1 C17 156.3(12) . . ?
O2 Cl1 Fe1 161.2(11) . . ?
C17 Cl1 Fe1 4.9(6) . . ?
C1 P1 C10 104.78(14) . . ?
C1 P1 C13 103.94(15) . . ?
C10 P1 C13 102.77(16) . . ?
C1 P1 Fe1 110.27(10) . . ?
C10 P1 Fe1 117.18(10) . . ?
C13 P1 Fe1 116.47(11) . . ?
B1 F1 F2 58.6(3) . 5_676 ?
B1 F1 F4 57.7(3) . 5_676 ?
F2 F1 F4 96.9(4) 5_676 5_676 ?
B1 F1 F3 56.8(3) . 5_676 ?
F2 F1 F3 97.8(4) 5_676 5_676 ?
F4 F1 F3 87.2(4) 5_676 5_676 ?
B1 F2 F4 64.6(4) . 5_676 ?
B1 F2 F1 58.4(3) . 5_676 ?
F4 F2 F1 107.5(4) 5_676 5_676 ?
B1 F3 F3 56.2(3) . 5_676 ?
B1 F3 F1 51.0(2) . 5_676 ?
F3 F3 F1 90.2(3) 5_676 5_676 ?
F2 F4 B1 57.0(3) 5_676 . ?
F2 F4 F1 99.5(4) 5_676 5_676 ?
B1 F4 F1 51.5(2) . 5_676 ?
Cl1 O2 C17 13.2(7) . . ?
N1 N1 C7 108.28(15) 5_675 . ?
N1 N1 C9 118.83(16) 5_675 . ?
C7 N1 C9 131.9(2) . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 P1 120.0(2) . . ?
C6 C1 P1 121.8(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C7 119.9(3) . . ?
C1 C2 C7 119.9(2) . . ?
C4 C3 C2 120.1(3) . . ?
C5 C4 C3 119.6(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C1 120.9(3) . . ?
N1 C7 C8 109.7(3) . . ?
N1 C7 C2 121.0(2) . . ?
C8 C7 C2 129.2(3) . . ?
C7 C8 C7 104.0(3) 5_675 . ?
C7 C8 Fe1 127.98(17) 5_675 . ?
C7 C8 Fe1 127.98(17) . . ?
C11 C10 C12 109.0(3) . . ?
C11 C10 P1 113.5(2) . . ?
C12 C10 P1 112.9(2) . . ?
C14 C13 C15 112.2(3) . . ?
C14 C13 P1 113.1(2) . . ?
C15 C13 P1 110.7(2) . . ?
O1 C16 Fe1 180.0 . . ?
Cl1 C17 O2 10.5(5) . . ?
Cl1 C17 Fe1 173.1(9) . . ?
O2 C17 Fe1 176.4(8) . . ?
F1 B1 F1 176.0(7) . 5_676 ?
F1 B1 F2 116.3(4) . . ?
F1 B1 F2 63.0(4) 5_676 . ?
F1 B1 F2 63.0(4) . 5_676 ?
F1 B1 F2 116.3(4) 5_676 5_676 ?
F2 B1 F2 163.2(7) . 5_676 ?
F1 B1 F3 72.2(4) . 5_676 ?
F1 B1 F3 111.3(4) 5_676 5_676 ?
F2 B1 F3 83.1(4) . 5_676 ?
F2 B1 F3 111.3(4) 5_676 5_676 ?
F1 B1 F3 111.3(4) . . ?
F1 B1 F3 72.2(4) 5_676 . ?
F2 B1 F3 111.3(4) . . ?
F2 B1 F3 83.1(3) 5_676 . ?
F3 B1 F3 67.5(5) 5_676 . ?
F1 B1 F4 106.2(4) . . ?
F1 B1 F4 70.8(3) 5_676 . ?
F2 B1 F4 108.5(4) . . ?
F2 B1 F4 58.3(3) 5_676 . ?
F3 B1 F4 167.1(4) 5_676 . ?
F3 B1 F4 102.1(3) . . ?
F1 B1 F4 70.8(3) . 5_676 ?
F1 B1 F4 106.2(4) 5_676 5_676 ?
F2 B1 F4 58.3(3) . 5_676 ?
F2 B1 F4 108.5(4) 5_676 5_676 ?
F3 B1 F4 102.1(3) 5_676 5_676 ?
F3 B1 F4 167.1(4) . 5_676 ?
F4 B1 F4 89.1(5) . 5_676 ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.066


