# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_abs_ana_det
_database_code_depnum_ccdc_archive 'CCDC 2060507'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H29 Fe O2, C14 H24 N4 P'
_chemical_formula_sum            'C33 H53 Fe N4 O2 P'
_chemical_formula_weight         624.61
_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'
Fe Fe -1.1336 3.1974 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8194(4)
_cell_length_b                   12.5965(6)
_cell_length_c                   15.1388(6)
_cell_angle_alpha                106.563(4)
_cell_angle_beta                 98.875(3)
_cell_angle_gamma                113.707(4)
_cell_volume                     1723.64(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7035
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      72.5550
_cell_measurement_theta_min      4.1290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.198
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 4 -7 0.1016
-3 -1 10 0.0781
3 -4 8 0.0840
7 -3 -2 0.1300
0 3 -10 0.0990
1 5 3 0.0315
0 -5 -4 0.0361
0 6 2 0.0295
-3 7 3 0.0638
0 7 -7 0.0795
-4 8 -4 0.0737
-4 0 -5 0.0770
1 -7 0 0.0607
-1 -6 1 0.0529
1 7 -1 0.0267
-3 -5 2 0.0714

_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12167
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.873
_diffrn_reflns_theta_min         4.151
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -18.00   1.00   10.00    --  -40.72 125.00  30.00   77
  2  ω     10.00 117.00   1.00   10.00    --   40.72  77.00-120.00  107
  3  ω      9.00  79.00   1.00   10.00    --   40.72-125.00-180.00   70
  4  ω     23.00 113.00   1.00   10.00    --   40.72  38.00   0.00   90
  5  ω     83.00 112.00   1.00   10.00    --   40.72  38.00  30.00   29
  6  ω     36.00  98.00   1.00   40.00    --  106.97 -91.00 116.12   62
  7  ω     34.00  64.00   1.00   40.00    --  106.97 -30.00-150.00   30
  8  ω     31.00  66.00   1.00   40.00    --  106.97 -30.00 -90.00   35
  9  ω     23.00 147.00   1.00   40.00    --  106.97 -89.00-119.41  124
 10  ω     20.00  60.00   1.00   40.00    --  106.97 -91.00  84.25   40
 11  ω    110.00 169.00   1.00   40.00    --  106.97  45.00-120.00   59
 12  ω     86.00 137.00   1.00   40.00    --  106.97 -91.00 -29.17   51
 13  ω     27.00  81.00   1.00   40.00    --  106.97-111.00  60.00   54
 14  ω     32.00  66.00   1.00   40.00    --  106.97 -30.00 -60.00   34
 15  ω     33.00  71.00   1.00   40.00    --  106.97 -45.00 150.00   38
 16  ω     38.00  65.00   1.00   40.00    --  106.97 -91.00 -29.17   27
 17  ω     24.00 104.00   1.00   40.00    --  106.97 -87.00 164.80   80
 18  ω    119.00 144.00   1.00   40.00    --  106.97 -87.00 164.80   25
 19  ω     29.00  64.00   1.00   40.00    --  106.97 -30.00-120.00   35
 20  ω     74.00 101.00   1.00   40.00    --  106.97 -91.00  84.25   27
 21  ω     31.00 177.00   1.00   40.00    --  106.97  15.00-150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6295
_reflns_number_total             6639
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.030
_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)+(0.0451P)²+0.7278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C30(H30A,
 H30B,H30C), C25(H25A,H25B,H25C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C)
;
_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
Fe1 Fe 0.35555(3) 0.11246(2) 0.75485(2) 0.02015(8) Uani 1 1 d . . . . .
P1 P 0.23157(5) -0.55067(4) 0.42406(3) 0.02413(10) Uani 1 1 d . . . . .
O1 O 0.27787(17) -0.12007(14) 0.59655(10) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.12339(15) -0.53096(13) 0.58475(10) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.08468(15) -0.71926(13) 0.50549(10) 0.0235(3) Uani 1 1 d . . . . .
N3 N 0.42965(15) -0.29364(14) 0.50645(11) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.31633(17) 0.23070(16) 0.62151(11) 0.0452(4) Uani 1 1 d . . . . .
N4 N 0.45821(15) -0.38796(14) 0.60040(11) 0.0274(3) Uani 1 1 d . . . . .
C7 C 0.47542(17) 0.10262(15) 0.87204(11) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.523376 0.053433 0.866922 0.025 Uiso 1 1 calc R U . . .
C3 C 0.33089(17) 0.05910(15) 0.87458(11) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.42742(18) 0.26340(15) 0.88511(12) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.437660 0.343622 0.890175 0.029 Uiso 1 1 calc R U . . .
C20 C 0.14467(17) -0.60097(15) 0.50817(12) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.30030(18) 0.16280(16) 0.88353(12) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.53594(18) 0.22780(15) 0.87816(12) 0.0220(3) Uani 1 1 d . . . . .
C21 C 0.05434(18) -0.60539(17) 0.63194(13) 0.0261(4) Uani 1 1 d . . . . .
C9 C 0.3366(2) -0.14108(16) 0.86873(14) 0.0279(4) Uani 1 1 d . . . . .
H9A H 0.279614 -0.226928 0.863966 0.042 Uiso 1 1 calc R U . . .
H9B H 0.419432 -0.096361 0.926728 0.042 Uiso 1 1 calc R U . . .
H9C H 0.368219 -0.143695 0.811223 0.042 Uiso 1 1 calc R U . . .
C27 C 0.37708(18) -0.40670(16) 0.51418(13) 0.0245(3) Uani 1 1 d . . . . .
C22 C 0.02876(18) -0.72347(17) 0.58175(13) 0.0269(4) Uani 1 1 d . . . . .
C8 C 0.24625(18) -0.07223(16) 0.87546(12) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.31002(19) -0.02494(18) 0.66055(13) 0.0276(4) Uani 1 1 d . . . . .
C16 C 0.68781(18) 0.31150(16) 0.88647(13) 0.0260(4) Uani 1 1 d . . . . .
C14 C 0.02951(19) 0.07905(18) 0.85403(14) 0.0323(4) Uani 1 1 d . . . . .
H14A H -0.040460 0.107551 0.866299 0.048 Uiso 1 1 calc R U . . .
H14B H 0.018502 0.013149 0.879043 0.048 Uiso 1 1 calc R U . . .
H14C H 0.014753 0.045633 0.784198 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1582(2) -0.39945(16) 0.61068(14) 0.0289(4) Uani 1 1 d . . . . .
H23A H 0.252202 -0.346328 0.658941 0.043 Uiso 1 1 calc R U . . .
H23B H 0.087378 -0.384396 0.637714 0.043 Uiso 1 1 calc R U . . .
H23C H 0.158515 -0.379153 0.552823 0.043 Uiso 1 1 calc R U . . .
C28 C 0.54210(19) -0.20373(17) 0.58813(14) 0.0312(4) Uani 1 1 d . . . . .
C29 C 0.55940(19) -0.26170(18) 0.64766(14) 0.0311(4) Uani 1 1 d . . . . .
C26 C 0.0839(2) -0.82707(16) 0.43516(14) 0.0304(4) Uani 1 1 d . . . . .
H26A H -0.013188 -0.885938 0.392620 0.046 Uiso 1 1 calc R U . . .
H26B H 0.119531 -0.869246 0.469438 0.046 Uiso 1 1 calc R U . . .
H26C H 0.144765 -0.798237 0.396324 0.046 Uiso 1 1 calc R U . . .
C11 C 0.10912(19) -0.15898(16) 0.79008(13) 0.0280(4) Uani 1 1 d . . . . .
H11A H 0.132440 -0.172575 0.729150 0.042 Uiso 1 1 calc R U . . .
H11B H 0.046951 -0.119919 0.790345 0.042 Uiso 1 1 calc R U . . .
H11C H 0.060578 -0.239740 0.796350 0.042 Uiso 1 1 calc R U . . .
C12 C 0.17907(19) 0.18969(17) 0.90487(13) 0.0272(4) Uani 1 1 d . . . . .
C17 C 0.7482(2) 0.23459(19) 0.82842(16) 0.0348(4) Uani 1 1 d . . . . .
H17A H 0.847494 0.289551 0.836606 0.052 Uiso 1 1 calc R U . . .
H17B H 0.693315 0.196697 0.759732 0.052 Uiso 1 1 calc R U . . .
H17C H 0.742554 0.168239 0.851724 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3299(2) 0.18178(18) 0.67566(14) 0.0308(4) Uani 1 1 d . . . . .
C10 C 0.2109(2) -0.06051(18) 0.97145(13) 0.0295(4) Uani 1 1 d . . . . .
H10A H 0.169395 -0.143352 0.975348 0.044 Uiso 1 1 calc R U . . .
H10B H 0.142939 -0.027497 0.974178 0.044 Uiso 1 1 calc R U . . .
H10C H 0.297814 -0.003239 1.025883 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3709(2) -0.26694(18) 0.42688(14) 0.0318(4) Uani 1 1 d . . . . .
H30A H 0.288058 -0.343762 0.379735 0.048 Uiso 1 1 calc R U . . .
H30B H 0.442804 -0.236560 0.395294 0.048 Uiso 1 1 calc R U . . .
H30C H 0.342343 -0.202574 0.452251 0.048 Uiso 1 1 calc R U . . .
C25 C -0.0401(2) -0.84277(19) 0.59754(16) 0.0383(5) Uani 1 1 d . . . . .
H25A H 0.031774 -0.867080 0.617471 0.057 Uiso 1 1 calc R U . . .
H25B H -0.111956 -0.909196 0.537252 0.057 Uiso 1 1 calc R U . . .
H25C H -0.085130 -0.830328 0.648258 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7769(2) 0.37333(18) 0.99379(14) 0.0348(4) Uani 1 1 d . . . . .
H18A H 0.776795 0.308345 1.017192 0.052 Uiso 1 1 calc R U . . .
H18B H 0.736158 0.419756 1.031763 0.052 Uiso 1 1 calc R U . . .
H18C H 0.874473 0.431287 1.000786 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6971(2) 0.41492(18) 0.84931(15) 0.0338(4) Uani 1 1 d . . . . .
H19A H 0.795307 0.465284 0.852340 0.051 Uiso 1 1 calc R U . . .
H19B H 0.665973 0.468937 0.889693 0.051 Uiso 1 1 calc R U . . .
H19C H 0.635850 0.376589 0.782166 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6186(2) -0.07000(18) 0.59913(17) 0.0422(5) Uani 1 1 d . . . . .
H31A H 0.650546 -0.066006 0.542458 0.063 Uiso 1 1 calc R U . . .
H31B H 0.700839 -0.023309 0.657595 0.063 Uiso 1 1 calc R U . . .
H31C H 0.554632 -0.032866 0.604574 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4457(2) -0.4859(2) 0.63778(15) 0.0348(4) Uani 1 1 d . . . . .
H33A H 0.379908 -0.493421 0.676232 0.052 Uiso 1 1 calc R U . . .
H33B H 0.539081 -0.463538 0.678573 0.052 Uiso 1 1 calc R U . . .
H33C H 0.409903 -0.566150 0.583521 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1806(2) 0.2957(2) 0.87269(16) 0.0369(4) Uani 1 1 d . . . . .
H15A H 0.177726 0.273655 0.804605 0.055 Uiso 1 1 calc R U . . .
H15B H 0.267384 0.374035 0.912676 0.055 Uiso 1 1 calc R U . . .
H15C H 0.097776 0.306826 0.880345 0.055 Uiso 1 1 calc R U . . .
C24 C 0.0249(2) -0.5521(2) 0.72313(14) 0.0361(4) Uani 1 1 d . . . . .
H24A H -0.026701 -0.619806 0.743801 0.054 Uiso 1 1 calc R U . . .
H24B H -0.032578 -0.511127 0.711434 0.054 Uiso 1 1 calc R U . . .
H24C H 0.114688 -0.490402 0.773906 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2040(2) 0.2359(2) 1.01499(14) 0.0359(4) Uani 1 1 d . . . . .
H13A H 0.132604 0.261196 1.030034 0.054 Uiso 1 1 calc R U . . .
H13B H 0.298824 0.307832 1.048130 0.054 Uiso 1 1 calc R U . . .
H13C H 0.196293 0.168007 1.036862 0.054 Uiso 1 1 calc R U . . .
C32 C 0.6601(2) -0.2122(2) 0.74613(16) 0.0443(5) Uani 1 1 d . . . . .
H32A H 0.606717 -0.231501 0.791154 0.066 Uiso 1 1 calc R U . . .
H32B H 0.717817 -0.121082 0.768171 0.066 Uiso 1 1 calc R U . . .
H32C H 0.722030 -0.251607 0.743804 0.066 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
Fe1 C7 2.0951(16) . ?
Fe1 C3 2.1232(16) . ?
Fe1 C5 2.0758(17) . ?
Fe1 C4 2.1247(16) . ?
Fe1 C6 2.1104(17) . ?
Fe1 C1 1.7220(19) . ?
Fe1 C2 1.7221(19) . ?
P1 C20 1.8049(17) . ?
P1 C27 1.8054(18) . ?
O1 C1 1.181(2) . ?
N1 C20 1.356(2) . ?
N1 C21 1.390(2) . ?
N1 C23 1.457(2) . ?
N2 C20 1.350(2) . ?
N2 C22 1.388(2) . ?
N2 C26 1.463(2) . ?
N3 C27 1.353(2) . ?
N3 C28 1.386(2) . ?
N3 C30 1.461(2) . ?
O2 C2 1.182(2) . ?
N4 C27 1.354(2) . ?
N4 C29 1.396(2) . ?
N4 C33 1.465(2) . ?
C7 H7 0.9500 . ?
C7 C3 1.445(2) . ?
C7 C6 1.411(2) . ?
C3 C4 1.447(2) . ?
C3 C8 1.541(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.438(2) . ?
C5 C6 1.423(2) . ?
C4 C12 1.538(2) . ?
C6 C16 1.515(2) . ?
C21 C22 1.351(3) . ?
C21 C24 1.496(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.543(2) . ?
C22 C25 1.493(2) . ?
C8 C11 1.538(2) . ?
C8 C10 1.541(2) . ?
C16 C17 1.529(3) . ?
C16 C18 1.539(3) . ?
C16 C19 1.534(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.531(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 C29 1.347(3) . ?
C28 C31 1.492(3) . ?
C29 C32 1.490(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.541(3) . ?
C12 C13 1.540(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C7 Fe1 C3 40.06(6) . . ?
C7 Fe1 C4 66.66(6) . . ?
C7 Fe1 C6 39.21(6) . . ?
C3 Fe1 C4 39.84(6) . . ?
C5 Fe1 C7 65.27(7) . . ?
C5 Fe1 C3 66.43(6) . . ?
C5 Fe1 C4 40.03(7) . . ?
C5 Fe1 C6 39.74(7) . . ?
C6 Fe1 C3 67.60(6) . . ?
C6 Fe1 C4 67.94(6) . . ?
C1 Fe1 C7 103.36(8) . . ?
C1 Fe1 C3 104.44(7) . . ?
C1 Fe1 C5 168.58(8) . . ?
C1 Fe1 C4 136.16(8) . . ?
C1 Fe1 C6 131.56(8) . . ?
C1 Fe1 C2 91.38(9) . . ?
C2 Fe1 C7 153.61(8) . . ?
C2 Fe1 C3 155.23(8) . . ?
C2 Fe1 C5 99.56(8) . . ?
C2 Fe1 C4 116.47(8) . . ?
C2 Fe1 C6 115.44(8) . . ?
C20 P1 C27 95.79(8) . . ?
C20 N1 C21 109.89(14) . . ?
C20 N1 C23 125.59(14) . . ?
C21 N1 C23 124.39(15) . . ?
C20 N2 C22 110.30(14) . . ?
C20 N2 C26 125.18(15) . . ?
C22 N2 C26 124.47(15) . . ?
C27 N3 C28 110.41(15) . . ?
C27 N3 C30 125.23(15) . . ?
C28 N3 C30 124.23(15) . . ?
C27 N4 C29 110.03(15) . . ?
C27 N4 C33 125.36(16) . . ?
C29 N4 C33 124.58(16) . . ?
Fe1 C7 H7 125.1 . . ?
C3 C7 Fe1 71.01(9) . . ?
C3 C7 H7 124.5 . . ?
C6 C7 Fe1 70.98(9) . . ?
C6 C7 H7 124.5 . . ?
C6 C7 C3 111.07(14) . . ?
C7 C3 Fe1 68.92(9) . . ?
C7 C3 C4 106.57(14) . . ?
C7 C3 C8 120.39(14) . . ?
C4 C3 Fe1 70.13(9) . . ?
C4 C3 C8 132.85(15) . . ?
C8 C3 Fe1 129.24(11) . . ?
Fe1 C5 H5 124.1 . . ?
C4 C5 Fe1 71.82(9) . . ?
C4 C5 H5 124.2 . . ?
C6 C5 Fe1 71.44(9) . . ?
C6 C5 H5 124.2 . . ?
C6 C5 C4 111.58(15) . . ?
N1 C20 P1 128.15(12) . . ?
N2 C20 P1 125.91(13) . . ?
N2 C20 N1 105.93(14) . . ?
C3 C4 Fe1 70.02(9) . . ?
C3 C4 C12 134.67(15) . . ?
C5 C4 Fe1 68.15(9) . . ?
C5 C4 C3 105.72(14) . . ?
C5 C4 C12 118.89(15) . . ?
C12 C4 Fe1 132.83(12) . . ?
C7 C6 Fe1 69.81(9) . . ?
C7 C6 C5 105.05(14) . . ?
C7 C6 C16 127.79(15) . . ?
C5 C6 Fe1 68.82(10) . . ?
C5 C6 C16 126.87(15) . . ?
C16 C6 Fe1 130.16(12) . . ?
N1 C21 C24 122.05(17) . . ?
C22 C21 N1 107.03(15) . . ?
C22 C21 C24 130.88(17) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
N3 C27 P1 125.48(14) . . ?
N3 C27 N4 105.67(15) . . ?
N4 C27 P1 128.83(13) . . ?
N2 C22 C25 121.33(17) . . ?
C21 C22 N2 106.81(15) . . ?
C21 C22 C25 131.84(18) . . ?
C3 C8 C9 109.87(14) . . ?
C3 C8 C10 110.11(14) . . ?
C11 C8 C3 114.31(14) . . ?
C11 C8 C9 105.61(14) . . ?
C11 C8 C10 109.43(14) . . ?
C10 C8 C9 107.20(14) . . ?
O1 C1 Fe1 179.11(17) . . ?
C6 C16 C17 110.57(15) . . ?
C6 C16 C18 108.49(14) . . ?
C6 C16 C19 110.85(15) . . ?
C17 C16 C18 109.13(16) . . ?
C17 C16 C19 109.01(15) . . ?
C19 C16 C18 108.75(15) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C28 C31 121.58(18) . . ?
C29 C28 N3 107.09(16) . . ?
C29 C28 C31 131.32(19) . . ?
N4 C29 C32 122.05(19) . . ?
C28 C29 N4 106.77(16) . . ?
C28 C29 C32 131.17(19) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C15 109.71(15) . . ?
C4 C12 C13 108.76(15) . . ?
C14 C12 C4 115.53(15) . . ?
C14 C12 C15 106.13(16) . . ?
C14 C12 C13 108.86(16) . . ?
C13 C12 C15 107.57(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C2 Fe1 178.12(18) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
Fe1 C7 C3 C4 -60.35(11) . . . . ?
Fe1 C7 C3 C8 124.05(14) . . . . ?
Fe1 C7 C6 C5 60.16(11) . . . . ?
Fe1 C7 C6 C16 -125.76(17) . . . . ?
Fe1 C3 C4 C5 -59.09(11) . . . . ?
Fe1 C3 C4 C12 131.1(2) . . . . ?
Fe1 C3 C8 C9 84.12(17) . . . . ?
Fe1 C3 C8 C11 -34.4(2) . . . . ?
Fe1 C3 C8 C10 -158.03(13) . . . . ?
Fe1 C5 C4 C3 60.31(11) . . . . ?
Fe1 C5 C4 C12 -127.98(15) . . . . ?
Fe1 C5 C6 C7 -60.82(11) . . . . ?
Fe1 C5 C6 C16 125.03(17) . . . . ?
Fe1 C4 C12 C14 63.4(2) . . . . ?
Fe1 C4 C12 C15 -56.4(2) . . . . ?
Fe1 C4 C12 C13 -173.85(14) . . . . ?
Fe1 C6 C16 C17 -59.6(2) . . . . ?
Fe1 C6 C16 C18 -179.22(13) . . . . ?
Fe1 C6 C16 C19 61.4(2) . . . . ?
N1 C21 C22 N2 1.01(19) . . . . ?
N1 C21 C22 C25 179.22(19) . . . . ?
N3 C28 C29 N4 1.1(2) . . . . ?
N3 C28 C29 C32 -178.0(2) . . . . ?
C7 C3 C4 Fe1 59.57(11) . . . . ?
C7 C3 C4 C5 0.48(17) . . . . ?
C7 C3 C4 C12 -169.29(18) . . . . ?
C7 C3 C8 C9 -2.5(2) . . . . ?
C7 C3 C8 C11 -120.99(17) . . . . ?
C7 C3 C8 C10 115.37(17) . . . . ?
C7 C6 C16 C17 35.2(2) . . . . ?
C7 C6 C16 C18 -84.5(2) . . . . ?
C7 C6 C16 C19 156.19(17) . . . . ?
C3 C7 C6 Fe1 -59.89(11) . . . . ?
C3 C7 C6 C5 0.27(18) . . . . ?
C3 C7 C6 C16 174.34(15) . . . . ?
C3 C4 C12 C14 -41.7(3) . . . . ?
C3 C4 C12 C15 -161.60(19) . . . . ?
C3 C4 C12 C13 81.0(2) . . . . ?
C5 C4 C12 C14 149.53(16) . . . . ?
C5 C4 C12 C15 29.7(2) . . . . ?
C5 C4 C12 C13 -87.75(19) . . . . ?
C5 C6 C16 C17 -151.98(17) . . . . ?
C5 C6 C16 C18 88.4(2) . . . . ?
C5 C6 C16 C19 -31.0(2) . . . . ?
C20 P1 C27 N3 -136.18(15) . . . . ?
C20 P1 C27 N4 45.77(17) . . . . ?
C20 N1 C21 C22 -2.01(19) . . . . ?
C20 N1 C21 C24 175.96(16) . . . . ?
C20 N2 C22 C21 0.3(2) . . . . ?
C20 N2 C22 C25 -178.12(16) . . . . ?
C4 C3 C8 C9 -176.72(17) . . . . ?
C4 C3 C8 C11 64.8(2) . . . . ?
C4 C3 C8 C10 -58.9(2) . . . . ?
C4 C5 C6 Fe1 60.87(12) . . . . ?
C4 C5 C6 C7 0.05(19) . . . . ?
C4 C5 C6 C16 -174.10(15) . . . . ?
C6 C7 C3 Fe1 59.87(12) . . . . ?
C6 C7 C3 C4 -0.48(18) . . . . ?
C6 C7 C3 C8 -176.08(14) . . . . ?
C6 C5 C4 Fe1 -60.65(12) . . . . ?
C6 C5 C4 C3 -0.34(19) . . . . ?
C6 C5 C4 C12 171.37(15) . . . . ?
C21 N1 C20 P1 -178.94(13) . . . . ?
C21 N1 C20 N2 2.17(18) . . . . ?
C27 P1 C20 N1 42.78(16) . . . . ?
C27 P1 C20 N2 -138.53(15) . . . . ?
C27 N3 C28 C29 -0.2(2) . . . . ?
C27 N3 C28 C31 -179.17(17) . . . . ?
C27 N4 C29 C28 -1.7(2) . . . . ?
C27 N4 C29 C32 177.50(17) . . . . ?
C22 N2 C20 P1 179.54(12) . . . . ?
C22 N2 C20 N1 -1.53(18) . . . . ?
C8 C3 C4 Fe1 -125.61(18) . . . . ?
C8 C3 C4 C5 175.30(16) . . . . ?
C8 C3 C4 C12 5.5(3) . . . . ?
C23 N1 C20 P1 5.0(3) . . . . ?
C23 N1 C20 N2 -173.90(15) . . . . ?
C23 N1 C21 C22 174.11(16) . . . . ?
C23 N1 C21 C24 -7.9(3) . . . . ?
C28 N3 C27 P1 -179.30(13) . . . . ?
C28 N3 C27 N4 -0.88(19) . . . . ?
C29 N4 C27 P1 179.95(13) . . . . ?
C29 N4 C27 N3 1.60(19) . . . . ?
C26 N2 C20 P1 2.1(2) . . . . ?
C26 N2 C20 N1 -178.97(15) . . . . ?
C26 N2 C22 C21 177.78(16) . . . . ?
C26 N2 C22 C25 -0.7(3) . . . . ?
C30 N3 C27 P1 4.8(2) . . . . ?
C30 N3 C27 N4 -176.82(15) . . . . ?
C30 N3 C28 C29 175.81(16) . . . . ?
C30 N3 C28 C31 -3.2(3) . . . . ?
C31 C28 C29 N4 180.0(2) . . . . ?
C31 C28 C29 C32 0.9(4) . . . . ?
C33 N4 C27 P1 1.9(3) . . . . ?
C33 N4 C27 N3 -176.44(16) . . . . ?
C33 N4 C29 C28 176.32(17) . . . . ?
C33 N4 C29 C32 -4.4(3) . . . . ?
C24 C21 C22 N2 -176.72(18) . . . . ?
C24 C21 C22 C25 1.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_abs_det_gaus
_database_code_depnum_ccdc_archive 'CCDC 2060508'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Fe2 P3, C14 H24 N4 P'
_chemical_formula_sum            'C48 H82 Fe2 N4 P4'
_chemical_formula_weight         950.75
_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'
Fe Fe -1.1336 3.1974 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7995(2)
_cell_length_b                   22.0551(3)
_cell_length_c                   16.5807(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.5490(10)
_cell_angle_gamma                90
_cell_volume                     4976.40(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11563
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.0320
_cell_measurement_theta_min      3.3740
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.182
_exptl_absorpt_coefficient_mu    6.156
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.044
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.48a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark pink'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -1 -6 0.0771
6 1 6 0.0780
1 14 0 0.0106
3 -2 9 0.1305
-1 -14 -1 0.0390
-3 3 -9 0.1208
0 -14 1 0.0497
-5 -12 3 0.1198
-1 -9 8 0.1542
-6 -10 -2 0.0928
0 7 -9 0.1375
-3 -3 10 0.1898
-8 -5 2 0.1645
-7 -5 7 0.1927
8 5 -3 0.1693
5 4 -9 0.1973
0 2 -11 0.1555
6 -6 -7 0.2062
-5 6 9 0.1741
-8 6 4 0.1650
6 -11 -1 0.1261
1 -8 -9 0.1569

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20961
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.005
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  25.00   0.50    1.00    --  -44.92  37.00  90.00   88
  2  ω      2.00  29.00   0.50    1.00    --  -44.92  19.00-150.00   54
  3  ω     -1.00  28.00   0.50    1.00    --  -44.92  19.00-120.00   58
  4  ω     -5.00  31.00   0.50    1.00    --  -44.92  19.00 120.00   72
  5  ω     30.00  96.00   0.50    1.00    --   44.92-125.00 -30.00  132
  6  ω     40.00  93.00   0.50    5.00    --  104.50 -61.00 -60.00  106
  7  ω     23.00 106.00   0.50    5.00    --  104.50 -94.00-180.00  166
  8  ω     33.00  63.00   0.50    5.00    --  104.50-125.00  90.00   60
  9  ω     68.00 178.00   0.50    5.00    --  104.50  15.00 150.00  220
 10  ω     72.00 112.00   0.50    5.00    --  104.50-125.00  90.00   80
 11  ω     36.00  62.00   0.50    5.00    --  104.50 -45.00  30.00   52
 12  ω     45.00  70.00   0.50    5.00    --  104.50 -45.00 -60.00   50
 13  ω     35.00  90.00   0.50    5.00    --  104.50 -61.00-150.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9039
_reflns_number_total             9772
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1239
_refine_special_details          ?
_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. Restrained distances
 C14-C16A \\sim C14-C16B
 with sigma of 0.02
 C14-C17A \\sim C14-C17B
 with sigma of 0.02
 C14-C15A \\sim C14-C15B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C16B \\sim C16A \\sim C17B \\sim C14 \\sim C17A \\sim C15B \\sim C15A: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
4. Others
 Fixed Sof: C16A(0.77) H16A(0.77) H16B(0.77) H16C(0.77) C17A(0.77) H17A(0.77)
 H17B(0.77) H17C(0.77) C15A(0.77) H15A(0.77) H15B(0.77) H15C(0.77) C17B(0.23)
 H17D(0.23) H17E(0.23) H17F(0.23) C15B(0.23) H15D(0.23) H15E(0.23) H15F(0.23)
 C16B(0.23) H16D(0.23) H16E(0.23) H16F(0.23)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C3(H3), C5(H5), C22(H22)
5.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C), C45(H45A,H45B,H45C), C7(H7A,H7B,H7C), C25(H25A,H25B,H25C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C41(H41A,H41B,H41C),
 C48(H48A,H48B,H48C), C33(H33A,H33B,H33C), C24(H24A,H24B,H24C), C39(H39A,H39B,
 H39C), C38(H38A,H38B,H38C), C11(H11A,H11B,H11C), C40(H40A,H40B,H40C), C28(H28A,
 H28B,H28C), C47(H47A,H47B,H47C), C32(H32A,H32B,H32C), C9(H9A,H9B,H9C),
 C46(H46A,H46B,H46C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C15A(H15A,
 H15B,H15C), C17B(H17D,H17E,H17F), C15B(H15D,H15E,H15F), C16B(H16D,H16E,H16F)
;
_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
Fe1 Fe 0.68464(2) 0.17544(2) 0.53369(2) 0.01473(9) Uani 1 1 d . . . . .
Fe2 Fe 0.83913(2) 0.26064(2) 0.56396(2) 0.01489(9) Uani 1 1 d . . . . .
P1 P 0.82751(4) 0.16901(2) 0.61416(3) 0.02112(13) Uani 1 1 d . . . . .
P3 P 0.67934(4) 0.27472(2) 0.53912(4) 0.02226(13) Uani 1 1 d . . . . .
P2 P 0.73030(5) 0.23310(3) 0.65853(3) 0.02605(14) Uani 1 1 d . . . . .
P4 P 0.34585(4) 0.47162(3) 0.64111(3) 0.02684(14) Uani 1 1 d . . . . .
N3 N 0.26457(13) 0.40064(9) 0.50875(10) 0.0216(4) Uani 1 1 d . . . . .
N4 N 0.41999(14) 0.41220(9) 0.50958(11) 0.0238(4) Uani 1 1 d . . . . .
N1 N 0.49138(13) 0.47721(9) 0.77580(10) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.48755(13) 0.38680(8) 0.72654(10) 0.0213(4) Uani 1 1 d . . . . .
C19 C 0.89422(14) 0.32419(9) 0.48849(12) 0.0173(4) Uani 1 1 d . . . . .
C20 C 0.95433(15) 0.27087(9) 0.49669(12) 0.0179(4) Uani 1 1 d . . . . .
H20 H 0.964334 0.245459 0.452550 0.021 Uiso 1 1 calc R U . . .
C3 C 0.67434(15) 0.08167(9) 0.51347(12) 0.0178(4) Uani 1 1 d . . . . .
H3 H 0.721208 0.052106 0.535976 0.021 Uiso 1 1 calc R U . . .
C5 C 0.59145(15) 0.15036(10) 0.42684(12) 0.0198(4) Uani 1 1 d . . . . .
H5 H 0.573211 0.176392 0.381194 0.024 Uiso 1 1 calc R U . . .
C1 C 0.53811(15) 0.14452(10) 0.49394(12) 0.0193(4) Uani 1 1 d . . . . .
C22 C 0.96061(15) 0.30774(10) 0.62470(12) 0.0190(4) Uani 1 1 d . . . . .
H22 H 0.975613 0.311804 0.682471 0.023 Uiso 1 1 calc R U . . .
C27 C 0.85453(15) 0.35064(10) 0.40313(12) 0.0208(4) Uani 1 1 d . . . . .
C21 C 0.99693(15) 0.26111(9) 0.57959(13) 0.0184(4) Uani 1 1 d . . . . .
C42 C 0.34746(15) 0.42409(10) 0.55296(12) 0.0207(4) Uani 1 1 d . . . . .
C4 C 0.67479(15) 0.11205(9) 0.43813(12) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.59353(15) 0.10163(9) 0.55103(12) 0.0183(4) Uani 1 1 d . . . . .
C36 C 0.56070(15) 0.44338(11) 0.82796(12) 0.0228(4) Uani 1 1 d . . . . .
C26 C 0.95049(16) 0.45282(10) 0.61727(14) 0.0249(4) Uani 1 1 d . . . . .
H26A H 1.008152 0.435032 0.651560 0.037 Uiso 1 1 calc R U . . .
H26B H 0.931618 0.490106 0.642839 0.037 Uiso 1 1 calc R U . . .
H26C H 0.966305 0.462257 0.563171 0.037 Uiso 1 1 calc R U . . .
C43 C 0.28526(18) 0.37447(11) 0.43719(13) 0.0268(5) Uani 1 1 d . . . . .
C35 C 0.44610(16) 0.44207(10) 0.71348(12) 0.0216(4) Uani 1 1 d . . . . .
C29 C 0.74202(16) 0.35684(11) 0.38410(14) 0.0261(4) Uani 1 1 d . . . . .
H29A H 0.723326 0.378658 0.332366 0.039 Uiso 1 1 calc R U . . .
H29B H 0.718978 0.379382 0.428213 0.039 Uiso 1 1 calc R U . . .
H29C H 0.712069 0.316432 0.379591 0.039 Uiso 1 1 calc R U . . .
C44 C 0.38248(19) 0.38131(11) 0.43808(13) 0.0284(5) Uani 1 1 d . . . . .
C31 C 1.07727(15) 0.21635(10) 0.61181(13) 0.0239(4) Uani 1 1 d . . . . .
C30 C 0.88344(19) 0.30945(12) 0.33610(13) 0.0281(5) Uani 1 1 d . . . . .
H30A H 0.856415 0.268778 0.340964 0.042 Uiso 1 1 calc R U . . .
H30B H 0.955217 0.307050 0.342422 0.042 Uiso 1 1 calc R U . . .
H30C H 0.857107 0.326298 0.282226 0.042 Uiso 1 1 calc R U . . .
C14 C 0.74312(16) 0.10000(10) 0.37709(12) 0.0215(4) Uani 1 1 d D U . . .
C34 C 1.07657(17) 0.20107(11) 0.70197(14) 0.0288(5) Uani 1 1 d . . . . .
H34A H 1.087600 0.238124 0.734843 0.043 Uiso 1 1 calc R U . . .
H34B H 1.128832 0.171794 0.720890 0.043 Uiso 1 1 calc R U . . .
H34C H 1.012838 0.183544 0.707787 0.043 Uiso 1 1 calc R U . . .
C6 C 0.43606(15) 0.17401(10) 0.48942(14) 0.0240(4) Uani 1 1 d . . . . .
C37 C 0.55972(16) 0.38712(11) 0.79634(12) 0.0234(4) Uani 1 1 d . . . . .
C45 C 0.16664(17) 0.40486(12) 0.53103(15) 0.0292(5) Uani 1 1 d . . . . .
H45A H 0.172646 0.410121 0.590342 0.044 Uiso 1 1 calc R U . . .
H45B H 0.129880 0.367633 0.514511 0.044 Uiso 1 1 calc R U . . .
H45C H 0.131744 0.439659 0.503177 0.044 Uiso 1 1 calc R U . . .
C10 C 0.57602(16) 0.07239(10) 0.63138(13) 0.0233(4) Uani 1 1 d . . . . .
C23 C 0.86454(15) 0.40730(9) 0.60818(12) 0.0205(4) Uani 1 1 d . . . . .
C18 C 0.89738(14) 0.34863(9) 0.57128(12) 0.0176(4) Uani 1 1 d . . . . .
C7 C 0.40361(18) 0.20224(13) 0.40430(15) 0.0330(5) Uani 1 1 d . . . . .
H7A H 0.452060 0.232506 0.393917 0.050 Uiso 1 1 calc R U . . .
H7B H 0.339451 0.221771 0.402246 0.050 Uiso 1 1 calc R U . . .
H7C H 0.398652 0.170424 0.362563 0.050 Uiso 1 1 calc R U . . .
C25 C 0.77263(17) 0.43694(11) 0.56020(15) 0.0287(5) Uani 1 1 d . . . . .
H25A H 0.785820 0.449733 0.506461 0.043 Uiso 1 1 calc R U . . .
H25B H 0.754771 0.472362 0.590267 0.043 Uiso 1 1 calc R U . . .
H25C H 0.718356 0.407739 0.553090 0.043 Uiso 1 1 calc R U . . .
C12 C 0.67376(18) 0.05321(11) 0.68346(13) 0.0283(5) Uani 1 1 d . . . . .
H12A H 0.661404 0.036994 0.735842 0.042 Uiso 1 1 calc R U . . .
H12B H 0.717369 0.088447 0.693352 0.042 Uiso 1 1 calc R U . . .
H12C H 0.704880 0.021937 0.654430 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5152(2) 0.01418(12) 0.61217(15) 0.0318(5) Uani 1 1 d . . . . .
H13A H 0.548698 -0.012923 0.578884 0.048 Uiso 1 1 calc R U . . .
H13B H 0.450087 0.024556 0.582006 0.048 Uiso 1 1 calc R U . . .
H13C H 0.508005 -0.006187 0.663377 0.048 Uiso 1 1 calc R U . . .
C8 C 0.43449(17) 0.22580(12) 0.55078(16) 0.0296(5) Uani 1 1 d . . . . .
H8A H 0.456232 0.210585 0.606368 0.044 Uiso 1 1 calc R U . . .
H8B H 0.367517 0.241755 0.546210 0.044 Uiso 1 1 calc R U . . .
H8C H 0.478714 0.258193 0.539008 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4567(2) 0.33127(10) 0.68143(14) 0.0292(5) Uani 1 1 d . . . . .
H41A H 0.391625 0.337340 0.648456 0.044 Uiso 1 1 calc R U . . .
H41B H 0.453739 0.297985 0.720091 0.044 Uiso 1 1 calc R U . . .
H41C H 0.504061 0.321254 0.645479 0.044 Uiso 1 1 calc R U . . .
C48 C 0.52325(16) 0.42774(12) 0.53455(16) 0.0311(5) Uani 1 1 d . . . . .
H48A H 0.529320 0.459198 0.576830 0.047 Uiso 1 1 calc R U . . .
H48B H 0.550025 0.442864 0.487196 0.047 Uiso 1 1 calc R U . . .
H48C H 0.559841 0.391616 0.556404 0.047 Uiso 1 1 calc R U . . .
C33 C 1.06963(18) 0.15792(11) 0.56160(15) 0.0301(5) Uani 1 1 d . . . . .
H33A H 1.008354 0.136938 0.566754 0.045 Uiso 1 1 calc R U . . .
H33B H 1.125630 0.131620 0.581839 0.045 Uiso 1 1 calc R U . . .
H33C H 1.069988 0.167749 0.504009 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8414(2) 0.39451(11) 0.69476(15) 0.0325(5) Uani 1 1 d . . . . .
H24A H 0.793306 0.361591 0.691948 0.049 Uiso 1 1 calc R U . . .
H24B H 0.814473 0.431164 0.716074 0.049 Uiso 1 1 calc R U . . .
H24C H 0.901910 0.382691 0.731088 0.049 Uiso 1 1 calc R U . . .
C39 C 0.61430(18) 0.46949(13) 0.90551(14) 0.0333(5) Uani 1 1 d . . . . .
H39A H 0.569284 0.473348 0.945141 0.050 Uiso 1 1 calc R U . . .
H39B H 0.639953 0.509578 0.894655 0.050 Uiso 1 1 calc R U . . .
H39C H 0.668939 0.442748 0.927765 0.050 Uiso 1 1 calc R U . . .
C38 C 0.46634(19) 0.54024(10) 0.78946(14) 0.0295(5) Uani 1 1 d . . . . .
H38A H 0.426318 0.542202 0.833008 0.044 Uiso 1 1 calc R U . . .
H38B H 0.429145 0.557129 0.738973 0.044 Uiso 1 1 calc R U . . .
H38C H 0.526729 0.563730 0.805589 0.044 Uiso 1 1 calc R U . . .
C11 C 0.52575(18) 0.11388(12) 0.68617(14) 0.0292(5) Uani 1 1 d . . . . .
H11A H 0.519908 0.092583 0.737013 0.044 Uiso 1 1 calc R U . . .
H11B H 0.460150 0.124869 0.657588 0.044 Uiso 1 1 calc R U . . .
H11C H 0.565068 0.150700 0.698912 0.044 Uiso 1 1 calc R U . . .
C40 C 0.6179(2) 0.33213(13) 0.82512(15) 0.0334(5) Uani 1 1 d . . . . .
H40A H 0.669830 0.343037 0.870578 0.050 Uiso 1 1 calc R U . . .
H40B H 0.647533 0.315427 0.780138 0.050 Uiso 1 1 calc R U . . .
H40C H 0.574622 0.301737 0.843578 0.050 Uiso 1 1 calc R U . . .
C28 C 0.90350(17) 0.41215(11) 0.39296(14) 0.0269(5) Uani 1 1 d . . . . .
H28A H 0.882601 0.427021 0.337089 0.040 Uiso 1 1 calc R U . . .
H28B H 0.975083 0.407323 0.403410 0.040 Uiso 1 1 calc R U . . .
H28C H 0.884023 0.441310 0.431906 0.040 Uiso 1 1 calc R U . . .
C47 C 0.4467(3) 0.36394(14) 0.37765(17) 0.0446(7) Uani 1 1 d . . . . .
H47A H 0.500829 0.338517 0.404559 0.067 Uiso 1 1 calc R U . . .
H47B H 0.473464 0.400604 0.356163 0.067 Uiso 1 1 calc R U . . .
H47C H 0.408040 0.341310 0.332568 0.067 Uiso 1 1 calc R U . . .
C32 C 1.17622(17) 0.24690(13) 0.60562(19) 0.0364(6) Uani 1 1 d . . . . .
H32A H 1.178420 0.256936 0.548378 0.055 Uiso 1 1 calc R U . . .
H32B H 1.230119 0.219113 0.626115 0.055 Uiso 1 1 calc R U . . .
H32C H 1.183036 0.284079 0.638446 0.055 Uiso 1 1 calc R U . . .
C9 C 0.35766(16) 0.12645(12) 0.49983(16) 0.0317(5) Uani 1 1 d . . . . .
H9A H 0.355620 0.095379 0.457338 0.048 Uiso 1 1 calc R U . . .
H9B H 0.293301 0.146158 0.494967 0.048 Uiso 1 1 calc R U . . .
H9C H 0.374081 0.107504 0.553834 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2077(2) 0.34517(14) 0.37665(16) 0.0416(6) Uani 1 1 d . . . . .
H46A H 0.157423 0.375204 0.355662 0.062 Uiso 1 1 calc R U . . .
H46B H 0.177393 0.312095 0.403143 0.062 Uiso 1 1 calc R U . . .
H46C H 0.237066 0.328914 0.331278 0.062 Uiso 1 1 calc R U . . .
C16A C 0.8507(2) 0.10374(17) 0.41723(18) 0.0275(6) Uani 0.77 1 d D U P A 1
H16A H 0.865519 0.144928 0.437820 0.041 Uiso 0.77 1 calc R U P A 1
H16B H 0.892744 0.093765 0.376887 0.041 Uiso 0.77 1 calc R U P A 1
H16C H 0.863096 0.074916 0.462766 0.041 Uiso 0.77 1 calc R U P A 1
C17A C 0.7251(3) 0.14574(16) 0.30682(19) 0.0298(6) Uani 0.77 1 d D U P A 1
H17A H 0.658598 0.140326 0.276226 0.045 Uiso 0.77 1 calc R U P A 1
H17B H 0.773147 0.139204 0.270252 0.045 Uiso 0.77 1 calc R U P A 1
H17C H 0.732190 0.186998 0.328972 0.045 Uiso 0.77 1 calc R U P A 1
C15A C 0.7220(3) 0.03585(16) 0.3416(2) 0.0319(7) Uani 0.77 1 d D U P A 1
H15A H 0.736708 0.005833 0.385478 0.048 Uiso 0.77 1 calc R U P A 1
H15B H 0.763168 0.028141 0.299892 0.048 Uiso 0.77 1 calc R U P A 1
H15C H 0.652545 0.032796 0.316779 0.048 Uiso 0.77 1 calc R U P A 1
C17B C 0.7786(10) 0.1594(5) 0.3460(8) 0.040(2) Uani 0.23 1 d D U P A 2
H17D H 0.722070 0.182840 0.319037 0.060 Uiso 0.23 1 calc R U P A 2
H17E H 0.822804 0.150971 0.306805 0.060 Uiso 0.23 1 calc R U P A 2
H17F H 0.813819 0.182654 0.392081 0.060 Uiso 0.23 1 calc R U P A 2
C15B C 0.6883(10) 0.0628(7) 0.3073(8) 0.043(2) Uani 0.23 1 d D U P A 2
H15D H 0.662520 0.025969 0.329004 0.065 Uiso 0.23 1 calc R U P A 2
H15E H 0.733258 0.051708 0.269684 0.065 Uiso 0.23 1 calc R U P A 2
H15F H 0.633801 0.086746 0.277874 0.065 Uiso 0.23 1 calc R U P A 2
C16B C 0.8345(8) 0.0662(7) 0.4186(7) 0.035(2) Uani 0.23 1 d D U P A 2
H16D H 0.867550 0.090044 0.464994 0.052 Uiso 0.23 1 calc R U P A 2
H16E H 0.879409 0.060100 0.379256 0.052 Uiso 0.23 1 calc R U P A 2
H16F H 0.815307 0.026746 0.438077 0.052 Uiso 0.23 1 calc R U P A 2


_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 Fe2 2.8236(4) . ?
Fe1 P1 2.1942(6) . ?
Fe1 P3 2.1931(6) . ?
Fe1 P2 2.4221(6) . ?
Fe1 C3 2.096(2) . ?
Fe1 C5 2.084(2) . ?
Fe1 C1 2.132(2) . ?
Fe1 C4 2.1005(19) . ?
Fe1 C2 2.106(2) . ?
Fe2 P1 2.2015(6) . ?
Fe2 P3 2.1971(6) . ?
Fe2 P2 2.4217(6) . ?
Fe2 C19 2.103(2) . ?
Fe2 C20 2.100(2) . ?
Fe2 C22 2.084(2) . ?
Fe2 C21 2.150(2) . ?
Fe2 C18 2.096(2) . ?
P1 P2 2.1601(8) . ?
P3 P2 2.1897(8) . ?
P4 C42 1.802(2) . ?
P4 C35 1.797(2) . ?
N3 C42 1.355(3) . ?
N3 C43 1.391(3) . ?
N3 C45 1.462(3) . ?
N4 C42 1.352(3) . ?
N4 C44 1.391(3) . ?
N4 C48 1.457(3) . ?
N1 C36 1.395(3) . ?
N1 C35 1.358(3) . ?
N1 C38 1.459(3) . ?
N2 C35 1.349(3) . ?
N2 C37 1.396(3) . ?
N2 C41 1.461(3) . ?
C19 C20 1.432(3) . ?
C19 C27 1.545(3) . ?
C19 C18 1.469(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.419(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(3) . ?
C3 C2 1.434(3) . ?
C5 H5 0.9500 . ?
C5 C1 1.438(3) . ?
C5 C4 1.414(3) . ?
C1 C2 1.461(3) . ?
C1 C6 1.542(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.412(3) . ?
C22 C18 1.450(3) . ?
C27 C29 1.538(3) . ?
C27 C30 1.538(3) . ?
C27 C28 1.537(3) . ?
C21 C31 1.514(3) . ?
C4 C14 1.517(3) . ?
C2 C10 1.535(3) . ?
C36 C37 1.346(3) . ?
C36 C39 1.489(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C23 1.542(3) . ?
C43 C44 1.348(4) . ?
C43 C46 1.488(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C44 C47 1.494(3) . ?
C31 C34 1.534(3) . ?
C31 C33 1.528(3) . ?
C31 C32 1.541(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 C16A 1.526(4) . ?
C14 C17A 1.530(4) . ?
C14 C15A 1.542(4) . ?
C14 C17B 1.518(11) . ?
C14 C15B 1.515(11) . ?
C14 C16B 1.527(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C6 C7 1.540(3) . ?
C6 C8 1.532(3) . ?
C6 C9 1.537(3) . ?
C37 C40 1.489(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C10 C12 1.535(3) . ?
C10 C13 1.538(3) . ?
C10 C11 1.534(3) . ?
C23 C18 1.532(3) . ?
C23 C25 1.528(3) . ?
C23 C24 1.547(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 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
P1 Fe1 Fe2 50.145(16) . . ?
P1 Fe1 P2 55.54(2) . . ?
P3 Fe1 Fe2 50.035(16) . . ?
P3 Fe1 P1 94.14(2) . . ?
P3 Fe1 P2 56.38(2) . . ?
P2 Fe1 Fe2 54.336(16) . . ?
C3 Fe1 Fe2 135.57(6) . . ?
C3 Fe1 P1 93.65(6) . . ?
C3 Fe1 P3 171.79(6) . . ?
C3 Fe1 P2 130.98(6) . . ?
C3 Fe1 C1 66.38(8) . . ?
C3 Fe1 C4 39.51(8) . . ?
C3 Fe1 C2 39.90(8) . . ?
C5 Fe1 Fe2 131.99(6) . . ?
C5 Fe1 P1 149.92(6) . . ?
C5 Fe1 P3 106.25(6) . . ?
C5 Fe1 P2 154.46(6) . . ?
C5 Fe1 C3 65.56(8) . . ?
C5 Fe1 C1 39.87(8) . . ?
C5 Fe1 C4 39.51(8) . . ?
C5 Fe1 C2 67.21(8) . . ?
C1 Fe1 Fe2 156.52(6) . . ?
C1 Fe1 P1 151.36(6) . . ?
C1 Fe1 P3 107.20(6) . . ?
C1 Fe1 P2 122.08(6) . . ?
C4 Fe1 Fe2 121.97(6) . . ?
C4 Fe1 P1 110.78(6) . . ?
C4 Fe1 P3 134.19(6) . . ?
C4 Fe1 P2 165.75(6) . . ?
C4 Fe1 C1 67.33(8) . . ?
C4 Fe1 C2 67.85(8) . . ?
C2 Fe1 Fe2 160.15(6) . . ?
C2 Fe1 P1 111.32(6) . . ?
C2 Fe1 P3 137.86(6) . . ?
C2 Fe1 P2 111.46(6) . . ?
C2 Fe1 C1 40.33(8) . . ?
P1 Fe2 Fe1 49.920(16) . . ?
P1 Fe2 P2 55.46(2) . . ?
P3 Fe2 Fe1 49.909(16) . . ?
P3 Fe2 P1 93.83(2) . . ?
P3 Fe2 P2 56.35(2) . . ?
P2 Fe2 Fe1 54.349(15) . . ?
C19 Fe2 Fe1 132.42(6) . . ?
C19 Fe2 P1 153.24(6) . . ?
C19 Fe2 P3 104.17(6) . . ?
C19 Fe2 P2 151.22(6) . . ?
C19 Fe2 C21 67.02(7) . . ?
C20 Fe2 Fe1 126.36(6) . . ?
C20 Fe2 P1 114.11(6) . . ?
C20 Fe2 P3 135.23(6) . . ?
C20 Fe2 P2 167.49(6) . . ?
C20 Fe2 C19 39.85(8) . . ?
C20 Fe2 C21 38.98(8) . . ?
C22 Fe2 Fe1 160.17(6) . . ?
C22 Fe2 P1 112.21(6) . . ?
C22 Fe2 P3 136.21(6) . . ?
C22 Fe2 P2 110.34(6) . . ?
C22 Fe2 C19 67.30(8) . . ?
C22 Fe2 C20 65.42(8) . . ?
C22 Fe2 C21 38.91(8) . . ?
C22 Fe2 C18 40.59(8) . . ?
C21 Fe2 Fe1 138.12(6) . . ?
C21 Fe2 P1 95.44(6) . . ?
C21 Fe2 P3 170.73(6) . . ?
C21 Fe2 P2 130.37(6) . . ?
C18 Fe2 Fe1 153.80(6) . . ?
C18 Fe2 P1 151.54(6) . . ?
C18 Fe2 P3 104.08(6) . . ?
C18 Fe2 P2 117.88(6) . . ?
C18 Fe2 C19 40.94(8) . . ?
C18 Fe2 C20 67.32(8) . . ?
C18 Fe2 C21 67.51(8) . . ?
Fe1 P1 Fe2 79.94(2) . . ?
P2 P1 Fe1 67.59(2) . . ?
P2 P1 Fe2 67.45(2) . . ?
Fe1 P3 Fe2 80.06(2) . . ?
P2 P3 Fe1 67.10(2) . . ?
P2 P3 Fe2 67.01(2) . . ?
Fe2 P2 Fe1 71.315(18) . . ?
P1 P2 Fe1 56.88(2) . . ?
P1 P2 Fe2 57.09(2) . . ?
P1 P2 P3 95.21(3) . . ?
P3 P2 Fe1 56.52(2) . . ?
P3 P2 Fe2 56.64(2) . . ?
C35 P4 C42 102.65(10) . . ?
C42 N3 C43 110.22(19) . . ?
C42 N3 C45 124.88(19) . . ?
C43 N3 C45 124.83(19) . . ?
C42 N4 C44 110.17(19) . . ?
C42 N4 C48 125.4(2) . . ?
C44 N4 C48 124.4(2) . . ?
C36 N1 C38 124.69(18) . . ?
C35 N1 C36 110.37(19) . . ?
C35 N1 C38 124.81(19) . . ?
C35 N2 C37 110.72(18) . . ?
C35 N2 C41 126.56(18) . . ?
C37 N2 C41 122.40(19) . . ?
C20 C19 Fe2 69.95(11) . . ?
C20 C19 C27 120.58(18) . . ?
C20 C19 C18 106.59(17) . . ?
C27 C19 Fe2 133.51(14) . . ?
C18 C19 Fe2 69.28(11) . . ?
C18 C19 C27 131.98(18) . . ?
Fe2 C20 H20 124.4 . . ?
C19 C20 Fe2 70.20(11) . . ?
C19 C20 H20 124.5 . . ?
C21 C20 Fe2 72.40(12) . . ?
C21 C20 C19 110.91(18) . . ?
C21 C20 H20 124.5 . . ?
Fe1 C3 H3 126.2 . . ?
C4 C3 Fe1 70.41(11) . . ?
C4 C3 H3 124.6 . . ?
C4 C3 C2 110.78(18) . . ?
C2 C3 Fe1 70.39(11) . . ?
C2 C3 H3 124.6 . . ?
Fe1 C5 H5 124.2 . . ?
C1 C5 Fe1 71.88(11) . . ?
C1 C5 H5 124.7 . . ?
C4 C5 Fe1 70.88(11) . . ?
C4 C5 H5 124.7 . . ?
C4 C5 C1 110.69(18) . . ?
C5 C1 Fe1 68.26(11) . . ?
C5 C1 C2 106.21(17) . . ?
C5 C1 C6 120.35(19) . . ?
C2 C1 Fe1 68.85(11) . . ?
C2 C1 C6 132.86(19) . . ?
C6 C1 Fe1 133.78(14) . . ?
Fe2 C22 H22 123.9 . . ?
C21 C22 Fe2 73.06(12) . . ?
C21 C22 H22 124.5 . . ?
C21 C22 C18 111.10(17) . . ?
C18 C22 Fe2 70.16(11) . . ?
C18 C22 H22 124.5 . . ?
C29 C27 C19 114.45(17) . . ?
C29 C27 C30 106.15(18) . . ?
C30 C27 C19 110.12(17) . . ?
C28 C27 C19 109.77(17) . . ?
C28 C27 C29 110.25(18) . . ?
C28 C27 C30 105.69(18) . . ?
C20 C21 Fe2 68.61(11) . . ?
C20 C21 C31 127.02(19) . . ?
C22 C21 Fe2 68.03(11) . . ?
C22 C21 C20 106.04(17) . . ?
C22 C21 C31 126.28(19) . . ?
C31 C21 Fe2 135.00(15) . . ?
N3 C42 P4 122.56(16) . . ?
N4 C42 P4 130.87(17) . . ?
N4 C42 N3 105.74(18) . . ?
C3 C4 Fe1 70.08(11) . . ?
C3 C4 C14 126.78(19) . . ?
C5 C4 Fe1 69.61(11) . . ?
C5 C4 C3 106.05(17) . . ?
C5 C4 C14 126.75(18) . . ?
C14 C4 Fe1 130.57(15) . . ?
C3 C2 Fe1 69.70(11) . . ?
C3 C2 C1 106.18(17) . . ?
C3 C2 C10 119.58(18) . . ?
C1 C2 Fe1 70.81(11) . . ?
C1 C2 C10 133.90(18) . . ?
C10 C2 Fe1 128.82(14) . . ?
N1 C36 C39 121.3(2) . . ?
C37 C36 N1 106.86(18) . . ?
C37 C36 C39 131.6(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
N3 C43 C46 121.9(2) . . ?
C44 C43 N3 106.8(2) . . ?
C44 C43 C46 131.3(2) . . ?
N1 C35 P4 120.48(17) . . ?
N2 C35 P4 133.96(16) . . ?
N2 C35 N1 105.33(18) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C44 C47 121.3(2) . . ?
C43 C44 N4 107.1(2) . . ?
C43 C44 C47 131.6(2) . . ?
C21 C31 C34 111.37(19) . . ?
C21 C31 C33 112.16(18) . . ?
C21 C31 C32 107.24(18) . . ?
C34 C31 C32 108.04(19) . . ?
C33 C31 C34 109.55(19) . . ?
C33 C31 C32 108.3(2) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C14 C16A 111.56(18) . . ?
C4 C14 C17A 110.6(2) . . ?
C4 C14 C15A 108.45(19) . . ?
C4 C14 C17B 110.3(5) . . ?
C4 C14 C16B 110.1(4) . . ?
C16A C14 C17A 108.6(2) . . ?
C16A C14 C15A 109.0(2) . . ?
C17A C14 C15A 108.5(2) . . ?
C17B C14 C16B 106.6(8) . . ?
C15B C14 C4 108.6(5) . . ?
C15B C14 C17B 110.8(8) . . ?
C15B C14 C16B 110.5(9) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 C6 C1 109.85(18) . . ?
C8 C6 C1 113.31(17) . . ?
C8 C6 C7 105.9(2) . . ?
C8 C6 C9 110.27(19) . . ?
C9 C6 C1 111.16(19) . . ?
C9 C6 C7 106.01(19) . . ?
N2 C37 C40 122.3(2) . . ?
C36 C37 N2 106.69(19) . . ?
C36 C37 C40 131.0(2) . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C2 C10 C12 110.73(17) . . ?
C2 C10 C13 109.27(17) . . ?
C12 C10 C13 106.5(2) . . ?
C11 C10 C2 114.53(19) . . ?
C11 C10 C12 105.82(18) . . ?
C11 C10 C13 109.61(19) . . ?
C26 C23 C24 107.55(18) . . ?
C18 C23 C26 108.38(17) . . ?
C18 C23 C24 109.68(17) . . ?
C25 C23 C26 109.32(18) . . ?
C25 C23 C18 115.38(17) . . ?
C25 C23 C24 106.27(19) . . ?
C19 C18 Fe2 69.79(11) . . ?
C19 C18 C23 135.93(18) . . ?
C22 C18 Fe2 69.25(11) . . ?
C22 C18 C19 105.33(17) . . ?
C22 C18 C23 117.99(17) . . ?
C23 C18 Fe2 132.01(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14 C17A H17A 109.5 . . ?
C14 C17A H17B 109.5 . . ?
C14 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14 C17B H17D 109.5 . . ?
C14 C17B H17E 109.5 . . ?
C14 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14 C16B H16D 109.5 . . ?
C14 C16B H16E 109.5 . . ?
C14 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

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
Fe1 C3 C4 C5 -60.67(14) . . . . ?
Fe1 C3 C4 C14 126.4(2) . . . . ?
Fe1 C3 C2 C1 61.82(13) . . . . ?
Fe1 C3 C2 C10 -123.96(17) . . . . ?
Fe1 C5 C1 C2 -58.64(13) . . . . ?
Fe1 C5 C1 C6 129.02(18) . . . . ?
Fe1 C5 C4 C3 60.98(13) . . . . ?
Fe1 C5 C4 C14 -126.0(2) . . . . ?
Fe1 C1 C2 C3 -61.09(13) . . . . ?
Fe1 C1 C2 C10 125.9(2) . . . . ?
Fe1 C1 C6 C7 93.0(2) . . . . ?
Fe1 C1 C6 C8 -25.1(3) . . . . ?
Fe1 C1 C6 C9 -149.97(18) . . . . ?
Fe1 C4 C14 C16A 40.1(3) . . . . ?
Fe1 C4 C14 C17A -81.0(3) . . . . ?
Fe1 C4 C14 C15A 160.1(2) . . . . ?
Fe1 C4 C14 C17B -42.2(6) . . . . ?
Fe1 C4 C14 C15B -163.8(7) . . . . ?
Fe1 C4 C14 C16B 75.1(7) . . . . ?
Fe1 C2 C10 C12 -54.7(3) . . . . ?
Fe1 C2 C10 C13 -171.79(17) . . . . ?
Fe1 C2 C10 C11 64.8(2) . . . . ?
Fe2 C19 C20 C21 -61.22(15) . . . . ?
Fe2 C19 C27 C29 32.7(3) . . . . ?
Fe2 C19 C27 C30 -86.8(2) . . . . ?
Fe2 C19 C27 C28 157.23(17) . . . . ?
Fe2 C19 C18 C22 60.51(13) . . . . ?
Fe2 C19 C18 C23 -130.2(2) . . . . ?
Fe2 C20 C21 C22 -57.95(14) . . . . ?
Fe2 C20 C21 C31 131.0(2) . . . . ?
Fe2 C22 C21 C20 58.32(14) . . . . ?
Fe2 C22 C21 C31 -130.5(2) . . . . ?
Fe2 C22 C18 C19 -60.86(13) . . . . ?
Fe2 C22 C18 C23 127.52(17) . . . . ?
Fe2 C21 C31 C34 -61.8(3) . . . . ?
Fe2 C21 C31 C33 61.4(3) . . . . ?
Fe2 C21 C31 C32 -179.81(18) . . . . ?
N3 C43 C44 N4 -0.7(2) . . . . ?
N3 C43 C44 C47 -178.4(3) . . . . ?
N1 C36 C37 N2 -1.8(2) . . . . ?
N1 C36 C37 C40 179.7(2) . . . . ?
C19 C20 C21 Fe2 59.90(14) . . . . ?
C19 C20 C21 C22 1.9(2) . . . . ?
C19 C20 C21 C31 -169.1(2) . . . . ?
C20 C19 C27 C29 123.3(2) . . . . ?
C20 C19 C27 C30 3.9(3) . . . . ?
C20 C19 C27 C28 -112.1(2) . . . . ?
C20 C19 C18 Fe2 -60.32(13) . . . . ?
C20 C19 C18 C22 0.2(2) . . . . ?
C20 C19 C18 C23 169.5(2) . . . . ?
C20 C21 C31 C34 -158.0(2) . . . . ?
C20 C21 C31 C33 -34.8(3) . . . . ?
C20 C21 C31 C32 84.0(3) . . . . ?
C3 C4 C14 C16A -54.5(3) . . . . ?
C3 C4 C14 C17A -175.6(2) . . . . ?
C3 C4 C14 C15A 65.5(3) . . . . ?
C3 C4 C14 C17B -136.8(6) . . . . ?
C3 C4 C14 C15B 101.6(7) . . . . ?
C3 C4 C14 C16B -19.5(7) . . . . ?
C3 C2 C10 C12 32.1(3) . . . . ?
C3 C2 C10 C13 -85.0(2) . . . . ?
C3 C2 C10 C11 151.65(19) . . . . ?
C5 C1 C2 Fe1 58.26(13) . . . . ?
C5 C1 C2 C3 -2.8(2) . . . . ?
C5 C1 C2 C10 -175.8(2) . . . . ?
C5 C1 C6 C7 4.9(3) . . . . ?
C5 C1 C6 C8 -113.2(2) . . . . ?
C5 C1 C6 C9 122.0(2) . . . . ?
C5 C4 C14 C16A 133.9(2) . . . . ?
C5 C4 C14 C17A 12.9(3) . . . . ?
C5 C4 C14 C15A -106.0(3) . . . . ?
C5 C4 C14 C17B 51.6(6) . . . . ?
C5 C4 C14 C15B -70.0(8) . . . . ?
C5 C4 C14 C16B 168.9(7) . . . . ?
C1 C5 C4 Fe1 -61.13(14) . . . . ?
C1 C5 C4 C3 -0.1(2) . . . . ?
C1 C5 C4 C14 172.83(19) . . . . ?
C1 C2 C10 C12 -155.6(2) . . . . ?
C1 C2 C10 C13 87.3(3) . . . . ?
C1 C2 C10 C11 -36.1(3) . . . . ?
C22 C21 C31 C34 32.6(3) . . . . ?
C22 C21 C31 C33 155.8(2) . . . . ?
C22 C21 C31 C32 -85.4(3) . . . . ?
C27 C19 C20 Fe2 -129.47(18) . . . . ?
C27 C19 C20 C21 169.31(18) . . . . ?
C27 C19 C18 Fe2 130.5(2) . . . . ?
C27 C19 C18 C22 -169.0(2) . . . . ?
C27 C19 C18 C23 0.4(4) . . . . ?
C21 C22 C18 Fe2 61.88(14) . . . . ?
C21 C22 C18 C19 1.0(2) . . . . ?
C21 C22 C18 C23 -170.59(17) . . . . ?
C42 P4 C35 N1 156.66(17) . . . . ?
C42 P4 C35 N2 -29.8(2) . . . . ?
C42 N3 C43 C44 0.8(2) . . . . ?
C42 N3 C43 C46 -179.9(2) . . . . ?
C42 N4 C44 C43 0.4(3) . . . . ?
C42 N4 C44 C47 178.4(2) . . . . ?
C4 C3 C2 Fe1 -58.94(14) . . . . ?
C4 C3 C2 C1 2.9(2) . . . . ?
C4 C3 C2 C10 177.10(17) . . . . ?
C4 C5 C1 Fe1 60.53(14) . . . . ?
C4 C5 C1 C2 1.9(2) . . . . ?
C4 C5 C1 C6 -170.45(18) . . . . ?
C2 C3 C4 Fe1 58.94(14) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C2 C3 C4 C14 -174.70(19) . . . . ?
C2 C1 C6 C7 -165.0(2) . . . . ?
C2 C1 C6 C8 76.8(3) . . . . ?
C2 C1 C6 C9 -48.0(3) . . . . ?
C36 N1 C35 P4 174.79(15) . . . . ?
C36 N1 C35 N2 -0.4(2) . . . . ?
C26 C23 C18 Fe2 164.24(15) . . . . ?
C26 C23 C18 C19 -90.6(3) . . . . ?
C26 C23 C18 C22 77.7(2) . . . . ?
C43 N3 C42 P4 170.15(15) . . . . ?
C43 N3 C42 N4 -0.5(2) . . . . ?
C35 P4 C42 N3 136.11(18) . . . . ?
C35 P4 C42 N4 -55.8(2) . . . . ?
C35 N1 C36 C37 1.4(2) . . . . ?
C35 N1 C36 C39 -174.3(2) . . . . ?
C35 N2 C37 C36 1.6(2) . . . . ?
C35 N2 C37 C40 -179.7(2) . . . . ?
C44 N4 C42 P4 -169.52(17) . . . . ?
C44 N4 C42 N3 0.0(2) . . . . ?
C6 C1 C2 Fe1 -130.8(2) . . . . ?
C6 C1 C2 C3 168.1(2) . . . . ?
C6 C1 C2 C10 -4.9(4) . . . . ?
C37 N2 C35 P4 -175.00(18) . . . . ?
C37 N2 C35 N1 -0.7(2) . . . . ?
C45 N3 C42 P4 -7.1(3) . . . . ?
C45 N3 C42 N4 -177.7(2) . . . . ?
C45 N3 C43 C44 178.0(2) . . . . ?
C45 N3 C43 C46 -2.7(3) . . . . ?
C18 C19 C20 Fe2 59.88(13) . . . . ?
C18 C19 C20 C21 -1.3(2) . . . . ?
C18 C19 C27 C29 -68.8(3) . . . . ?
C18 C19 C27 C30 171.8(2) . . . . ?
C18 C19 C27 C28 55.8(3) . . . . ?
C18 C22 C21 Fe2 -60.14(14) . . . . ?
C18 C22 C21 C20 -1.8(2) . . . . ?
C18 C22 C21 C31 169.34(19) . . . . ?
C25 C23 C18 Fe2 -72.8(2) . . . . ?
C25 C23 C18 C19 32.3(3) . . . . ?
C25 C23 C18 C22 -159.33(19) . . . . ?
C41 N2 C35 P4 -1.5(4) . . . . ?
C41 N2 C35 N1 172.8(2) . . . . ?
C41 N2 C37 C36 -172.2(2) . . . . ?
C41 N2 C37 C40 6.5(3) . . . . ?
C48 N4 C42 P4 12.1(3) . . . . ?
C48 N4 C42 N3 -178.36(19) . . . . ?
C48 N4 C44 C43 178.9(2) . . . . ?
C48 N4 C44 C47 -3.2(3) . . . . ?
C24 C23 C18 Fe2 47.1(3) . . . . ?
C24 C23 C18 C19 152.3(2) . . . . ?
C24 C23 C18 C22 -39.4(2) . . . . ?
C39 C36 C37 N2 173.3(2) . . . . ?
C39 C36 C37 C40 -5.2(4) . . . . ?
C38 N1 C36 C37 177.5(2) . . . . ?
C38 N1 C36 C39 1.8(3) . . . . ?
C38 N1 C35 P4 -1.2(3) . . . . ?
C38 N1 C35 N2 -176.5(2) . . . . ?
C46 C43 C44 N4 -179.9(2) . . . . ?
C46 C43 C44 C47 2.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_rg149_mp_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2060509'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H39 Cr N4 O2 P2, C13 H15 Cr O3'
_chemical_formula_sum            'C39 H54 Cr2 N4 O5 P2'
_chemical_formula_weight         824.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H54Cr2N4O5P2
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'
Cr Cr -0.1635 2.4439 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7956(3)
_cell_length_b                   8.60807(16)
_cell_length_c                   32.9425(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.7244(16)
_cell_angle_gamma                90
_cell_volume                     4157.52(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15253
_cell_measurement_temperature    123.00(16)
_cell_measurement_theta_max      74.4820
_cell_measurement_theta_min      4.6610
_shelx_estimated_absorpt_T_max   0.626
_shelx_estimated_absorpt_T_min   0.467
_exptl_absorpt_coefficient_mu    5.399
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 -21 0.0648
7 3 -9 0.0743
3 3 16 0.0754
-8 -3 7 0.0727
7 1 -16 0.0624
-7 4 3 0.0561
-8 2 11 0.0495
7 -4 -1 0.0428
-1 -4 15 0.0687
-5 4 13 0.0556
-2 -5 7 0.0717
-4 -4 -11 0.0782
-7 -2 -10 0.0642
2 1 -21 0.0614
-9 0 -4 0.0551
-10 -1 3 0.0532
4 -1 18 0.0765
9 0 4 0.0741
-9 1 -2 0.0475
-9 0 8 0.0463
-4 2 -16 0.0604
-3 3 19 0.0496
5 5 -3 0.0697
-5 0 19 0.0640

_exptl_crystal_size_max          0.1663
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.0956
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.1981 0.3248 -20.9009 0.0992 0.4069 0.9081
7.4814 3.0299 -8.8881 -0.1122 -0.4768 0.8718
3.3645 2.5195 16.3912 -0.2259 -0.9425 -0.2463
-7.5843 -3.1809 7.0837 0.1303 0.5522 -0.8235
7.0881 0.6242 -16.2242 0.2453 -0.0600 0.9676
-7.3182 3.6059 3.4695 -0.9282 0.2224 -0.2983
-8.2342 1.6693 11.3657 -0.6652 0.1601 -0.7293
6.7106 -3.9914 -1.0413 0.9599 -0.2298 0.1606
-1.1312 -4.0185 14.8350 0.5831 -0.1384 -0.8005
-5.2981 3.5107 13.2245 -0.8103 -0.2399 -0.5347
-1.6299 -5.2167 7.1374 0.7449 0.2224 -0.6290
-3.8079 -3.9374 -11.3258 0.4294 0.9025 -0.0327
-7.2750 -1.7952 -9.8669 -0.0788 0.9866 -0.1429
1.5451 0.6881 -21.2129 -0.0397 0.5206 0.8529
-9.0352 0.0452 -4.4914 -0.4540 0.8331 -0.3161
-9.5440 -0.6304 2.8817 -0.3700 0.6773 -0.6359
3.7051 -1.4267 17.6776 0.4137 -0.7624 -0.4975
9.0492 -0.0367 4.4019 0.4533 -0.8318 0.3204
-9.2395 0.9443 -1.8050 -0.6049 0.7059 -0.3684
-9.3427 -0.2551 7.6265 -0.4176 0.4858 -0.7678
-4.0610 2.3382 -15.8166 -0.5744 0.6727 0.4665
-2.7210 2.5053 18.7856 -0.5228 -0.5529 -0.6489
4.6255 4.8804 -2.7406 -0.5427 -0.5720 0.6151
-5.2203 -0.4437 19.2702 -0.1807 -0.1922 -0.9646

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            35858
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.267
_diffrn_reflns_theta_min         3.467
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00 -34.00   1.00    5.00    --  -43.39 178.00  90.00   96
  2  ω    -50.00  28.00   1.00    5.00    --  -43.39  38.00  60.00   78
  3  ω     19.00 115.00   1.00    5.00    --   43.39  38.00 150.00   96
  4  ω     55.00 130.00   1.00    5.00    --   43.39-178.00  30.00   75
  5  ω     75.00 178.00   1.00   25.00    --  107.00  77.00  30.00  103
  6  ω     33.00 117.00   1.00   25.00    --  107.00-125.00 -90.00   84
  7  ω     34.00  90.00   1.00   25.00    --  107.00 -30.00   0.00   56
  8  ω     24.00 109.00   1.00   25.00    --  107.00 -94.00 -60.00   85
  9  ω     80.00 178.00   1.00   25.00    --  107.00  30.00-180.00   98
 10  ω     34.00  90.00   1.00   25.00    --  107.00 -30.00 -90.00   56
 11  ω     24.00 109.00   1.00   25.00    --  107.00 -94.00  30.00   85
 12  ω     83.00 178.00   1.00   25.00    --  107.00  45.00  90.00   95
 13  ω     18.00 113.00   1.00    5.00    --   43.39  57.00 -60.00   95
 14  ω     18.00 113.00   1.00    5.00    --   43.39  57.00-150.00   95
 15  ω     18.00 113.00   1.00    5.00    --   43.39  57.00  30.00   95
 16  ω     83.00 178.00   1.00   25.00    --  107.00  45.00 -30.00   95
 17  ω     34.00  90.00   1.00   25.00    --  107.00 -30.00  60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0492875000
_diffrn_orient_matrix_UB_12      -0.1577189000
_diffrn_orient_matrix_UB_13      0.0003434000
_diffrn_orient_matrix_UB_21      -0.0765333000
_diffrn_orient_matrix_UB_22      -0.0627172000
_diffrn_orient_matrix_UB_23      -0.0321511000
_diffrn_orient_matrix_UB_31      0.0524362000
_diffrn_orient_matrix_UB_32      0.0569373000
_diffrn_orient_matrix_UB_33      -0.0345392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7041
_reflns_number_total             8355
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     314
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+1.0555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20A-C19A \\sim C21A-C20A \\sim C21A-C17A \\sim C18A-C17A \\sim C19A-C18A
 with sigma of 0.02
 C19B-C18B \\sim C17B-C18B \\sim C17B-C21B \\sim C21B-C20B \\sim C20B-C19B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31A \\sim C36A \\sim C32A \\sim C37A \\sim C30A \\sim C35A \\sim C35B \\sim
C30B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 1.7A
C30B \\sim C31A \\sim C31B \\sim C32A \\sim C32B \\sim C33A \\sim C33B \\sim
C34A \\sim C34B \\sim C30A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02 within 1.7A
C20B \\sim C19A \\sim C19B \\sim C18A \\sim C18B \\sim C17A \\sim C17B \\sim
C21A \\sim C21B \\sim C20A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
4. Others
 Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C30B)=Sof(C31B)=Sof(C36B)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C32B)=Sof(C37B)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C33B)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C34B)=
 Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C34A)=Sof(C33A)=Sof(C32A)=Sof(C30A)=Sof(C31A)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C35A)=
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C19B)=Sof(C20B)=Sof(C25B)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C21B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C17B)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C18B)=
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(2)
 Sof(C20A)=Sof(C21A)=Sof(C19A)=Sof(C17A)=Sof(C18A)=Sof(C26A)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
5.a Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
 C26A(H26A,H26B,H26C), C22A(H22A,H22B,H22C), C24A(H24A,H24B,H24C), C25A(H25A,
 H25B,H25C), C23A(H23A,H23B,H23C), C39A(H39A,H39B,H39C), C38A(H38A,H38B,H38C),
 C35A(H35A,H35B,H35C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C35B(H35D,
 H35E,H35F), C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F), C38B(H38D,H38E,H38F),
 C39B(H39D,H39E,H39F), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F), C26B(H26D,
 H26E,H26F), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F)
;
_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
Cr1 Cr 0.60167(3) 0.38329(5) 0.35385(2) 0.03035(11) Uani 1 1 d . . . . .
Cr2 Cr 0.10256(3) 0.75959(5) 0.38794(2) 0.03730(12) Uani 1 1 d . . . . .
P1 P 0.50245(4) 0.50484(7) 0.39612(2) 0.03105(14) Uani 1 1 d . . . . .
P2 P 0.43807(4) 0.43442(7) 0.33746(2) 0.03203(14) Uani 1 1 d . . . . .
N3 N 0.39066(14) 0.7634(2) 0.32103(6) 0.0325(4) Uani 1 1 d . . . . .
O4 O 0.18709(14) 0.6784(3) 0.31353(6) 0.0544(5) Uani 1 1 d . . . . .
N1 N 0.50314(14) 0.3189(3) 0.46594(6) 0.0354(4) Uani 1 1 d . . . . .
N2 N 0.36863(14) 0.3159(3) 0.43128(6) 0.0354(4) Uani 1 1 d . . . . .
N4 N 0.40299(15) 0.6192(2) 0.26869(6) 0.0353(5) Uani 1 1 d . . . . .
O1 O 0.60359(17) 0.0998(3) 0.40584(7) 0.0579(6) Uani 1 1 d . . . . .
O2 O 0.54728(16) 0.1433(3) 0.28961(7) 0.0576(6) Uani 1 1 d . . . . .
O3 O 0.27939(19) 0.7302(4) 0.44151(7) 0.0848(9) Uani 1 1 d . . . . .
C8 C 0.41340(16) 0.6185(3) 0.31013(7) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.45362(17) 0.3703(3) 0.43081(7) 0.0329(5) Uani 1 1 d . . . . .
C10 C 0.36631(17) 0.8545(3) 0.28655(8) 0.0364(5) Uani 1 1 d . . . . .
C9 C 0.37385(19) 0.7645(3) 0.25386(8) 0.0406(6) Uani 1 1 d . . . . .
C3 C 0.3647(2) 0.2276(3) 0.46664(8) 0.0386(6) Uani 1 1 d . . . . .
C2 C 0.4491(2) 0.2315(3) 0.48805(7) 0.0370(6) Uani 1 1 d . . . . .
O5 O 0.1433(3) 1.0875(3) 0.37016(9) 0.0940(11) Uani 1 1 d . . . . .
C20A C 0.7414(6) 0.3637(11) 0.3401(2) 0.0388(15) Uani 0.762(8) 1 d D U P A 1
C28 C 0.15389(18) 0.7067(3) 0.34290(8) 0.0402(6) Uani 1 1 d . . . . .
C21A C 0.7451(7) 0.4333(10) 0.3794(2) 0.0364(16) Uani 0.762(8) 1 d D U P A 1
C15 C 0.60155(19) 0.2121(3) 0.38603(8) 0.0411(6) Uani 1 1 d . . . . .
C13 C 0.3342(2) 1.0178(3) 0.28919(9) 0.0481(7) Uani 1 1 d . . . . .
H13A H 0.276746 1.019031 0.300914 0.072 Uiso 1 1 calc R U . . .
H13B H 0.324565 1.063604 0.261713 0.072 Uiso 1 1 calc R U . . .
H13C H 0.380212 1.078230 0.306689 0.072 Uiso 1 1 calc R U . . .
C16 C 0.56515(19) 0.2386(3) 0.31423(8) 0.0417(6) Uani 1 1 d . . . . .
C14 C 0.3846(2) 0.8217(3) 0.36211(8) 0.0431(6) Uani 1 1 d . . . . .
H14A H 0.383021 0.734023 0.380973 0.065 Uiso 1 1 calc R U . . .
H14B H 0.328910 0.883545 0.361786 0.065 Uiso 1 1 calc R U . . .
H14C H 0.437861 0.886771 0.371201 0.065 Uiso 1 1 calc R U . . .
C19A C 0.6947(4) 0.4689(8) 0.3113(2) 0.0380(13) Uani 0.762(8) 1 d D U P A 1
C4 C 0.59849(19) 0.3568(4) 0.47923(8) 0.0458(7) Uani 1 1 d . . . . .
H4A H 0.623223 0.413611 0.457406 0.069 Uiso 1 1 calc R U . . .
H4B H 0.633283 0.260830 0.485328 0.069 Uiso 1 1 calc R U . . .
H4C H 0.603110 0.421561 0.503894 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1275(2) 0.9572(4) 0.37761(8) 0.0502(7) Uani 1 1 d . . . . .
C5 C 0.4861(2) 0.1604(3) 0.52850(7) 0.0477(7) Uani 1 1 d . . . . .
H5A H 0.541268 0.100893 0.525523 0.072 Uiso 1 1 calc R U . . .
H5B H 0.440159 0.091086 0.537543 0.072 Uiso 1 1 calc R U . . .
H5C H 0.500911 0.242756 0.548839 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4167(2) 0.4826(3) 0.24380(8) 0.0464(7) Uani 1 1 d . . . . .
H11A H 0.476082 0.435939 0.253468 0.070 Uiso 1 1 calc R U . . .
H11B H 0.414812 0.513766 0.215087 0.070 Uiso 1 1 calc R U . . .
H11C H 0.368297 0.406743 0.246181 0.070 Uiso 1 1 calc R U . . .
C17A C 0.7012(4) 0.5799(7) 0.3749(2) 0.0371(13) Uani 0.762(8) 1 d D U P A 1
C6 C 0.2802(2) 0.1498(4) 0.47548(9) 0.0546(8) Uani 1 1 d . . . . .
H6A H 0.234319 0.228327 0.479580 0.082 Uiso 1 1 calc R U . . .
H6B H 0.293599 0.086718 0.500325 0.082 Uiso 1 1 calc R U . . .
H6C H 0.256742 0.082836 0.452385 0.082 Uiso 1 1 calc R U . . .
C18A C 0.6679(4) 0.6020(7) 0.3327(2) 0.0392(13) Uani 0.762(8) 1 d D U P A 1
C27 C 0.2091(2) 0.7412(4) 0.42001(9) 0.0547(8) Uani 1 1 d . . . . .
C34A C -0.0272(10) 0.8273(14) 0.4085(4) 0.048(2) Uani 0.631(4) 1 d . U P B 1
C7 C 0.28792(19) 0.3539(4) 0.40203(9) 0.0535(8) Uani 1 1 d . . . . .
H7A H 0.302254 0.440191 0.384559 0.080 Uiso 1 1 calc R U . . .
H7B H 0.237735 0.384096 0.417004 0.080 Uiso 1 1 calc R U . . .
H7C H 0.269843 0.262900 0.384988 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3553(3) 0.8015(4) 0.20930(9) 0.0657(10) Uani 1 1 d . . . . .
H12A H 0.406534 0.765968 0.195668 0.099 Uiso 1 1 calc R U . . .
H12B H 0.347909 0.913971 0.205676 0.099 Uiso 1 1 calc R U . . .
H12C H 0.299365 0.748789 0.197253 0.099 Uiso 1 1 calc R U . . .
C33A C -0.0458(7) 0.7342(11) 0.3719(3) 0.053(2) Uani 0.631(4) 1 d . U P B 1
C26A C 0.7983(3) 0.3723(8) 0.41821(14) 0.0573(14) Uani 0.762(8) 1 d . . P A 1
H26A H 0.774086 0.417280 0.441877 0.086 Uiso 0.762(8) 1 calc R U P A 1
H26B H 0.862602 0.400934 0.419118 0.086 Uiso 0.762(8) 1 calc R U P A 1
H26C H 0.792755 0.258913 0.418953 0.086 Uiso 0.762(8) 1 calc R U P A 1
C32A C -0.0075(7) 0.5860(10) 0.3811(4) 0.067(2) Uani 0.631(4) 1 d . U P B 1
C22A C 0.7008(4) 0.6991(7) 0.40793(19) 0.0627(15) Uani 0.762(8) 1 d . . P A 1
H22A H 0.652006 0.774482 0.399914 0.094 Uiso 0.762(8) 1 calc R U P A 1
H22B H 0.759675 0.752814 0.412041 0.094 Uiso 0.762(8) 1 calc R U P A 1
H22C H 0.690313 0.647941 0.433467 0.094 Uiso 0.762(8) 1 calc R U P A 1
C30A C 0.0190(5) 0.7314(10) 0.4392(2) 0.0641(17) Uani 0.631(4) 1 d . U P B 1
C24A C 0.6868(4) 0.4519(9) 0.26539(13) 0.0641(16) Uani 0.762(8) 1 d . . P A 1
H24A H 0.672512 0.343687 0.257804 0.096 Uiso 0.762(8) 1 calc R U P A 1
H24B H 0.744703 0.481220 0.256152 0.096 Uiso 0.762(8) 1 calc R U P A 1
H24C H 0.638076 0.519644 0.252399 0.096 Uiso 0.762(8) 1 calc R U P A 1
C25A C 0.7858(4) 0.2163(6) 0.3300(2) 0.0609(14) Uani 0.762(8) 1 d . . P A 1
H25A H 0.787451 0.143959 0.353014 0.091 Uiso 0.762(8) 1 calc R U P A 1
H25B H 0.848112 0.237897 0.324604 0.091 Uiso 0.762(8) 1 calc R U P A 1
H25C H 0.750929 0.169975 0.305537 0.091 Uiso 0.762(8) 1 calc R U P A 1
C23A C 0.6253(3) 0.7480(6) 0.3141(2) 0.0672(17) Uani 0.762(8) 1 d . . P A 1
H23A H 0.588124 0.723507 0.287991 0.101 Uiso 0.762(8) 1 calc R U P A 1
H23B H 0.673390 0.821587 0.309358 0.101 Uiso 0.762(8) 1 calc R U P A 1
H23C H 0.586727 0.794498 0.332801 0.101 Uiso 0.762(8) 1 calc R U P A 1
C31A C 0.0309(6) 0.5830(11) 0.4221(4) 0.0719(18) Uani 0.631(4) 1 d . U P B 1
C39A C -0.0598(4) 0.9867(7) 0.4152(2) 0.0625(15) Uani 0.631(4) 1 d . . P B 1
H39A H -0.017224 1.038129 0.436333 0.094 Uiso 0.631(4) 1 calc R U P B 1
H39B H -0.120345 0.981766 0.424047 0.094 Uiso 0.631(4) 1 calc R U P B 1
H39C H -0.063354 1.045622 0.389563 0.094 Uiso 0.631(4) 1 calc R U P B 1
C38A C -0.0976(4) 0.7931(11) 0.3325(2) 0.086(2) Uani 0.631(4) 1 d . . P B 1
H38A H -0.087485 0.905103 0.330187 0.128 Uiso 0.631(4) 1 calc R U P B 1
H38B H -0.162902 0.773199 0.332370 0.128 Uiso 0.631(4) 1 calc R U P B 1
H38C H -0.076363 0.739536 0.309323 0.128 Uiso 0.631(4) 1 calc R U P B 1
C35A C 0.0486(5) 0.7701(10) 0.48335(18) 0.091(2) Uani 0.631(4) 1 d . U P B 1
H35A H 0.060267 0.881905 0.486115 0.136 Uiso 0.631(4) 1 calc R U P B 1
H35B H 0.104420 0.712733 0.493219 0.136 Uiso 0.631(4) 1 calc R U P B 1
H35C H 0.000331 0.740933 0.499569 0.136 Uiso 0.631(4) 1 calc R U P B 1
C36A C 0.0716(5) 0.4372(8) 0.4420(3) 0.105(3) Uani 0.631(4) 1 d . U P B 1
H36A H 0.101247 0.377797 0.422055 0.158 Uiso 0.631(4) 1 calc R U P B 1
H36B H 0.023375 0.374222 0.451383 0.158 Uiso 0.631(4) 1 calc R U P B 1
H36C H 0.116879 0.464654 0.465383 0.158 Uiso 0.631(4) 1 calc R U P B 1
C37A C -0.0188(5) 0.4602(8) 0.3478(3) 0.101(3) Uani 0.631(4) 1 d . U P B 1
H37A H -0.001043 0.502346 0.322367 0.151 Uiso 0.631(4) 1 calc R U P B 1
H37B H -0.082731 0.426891 0.342921 0.151 Uiso 0.631(4) 1 calc R U P B 1
H37C H 0.019965 0.371027 0.356727 0.151 Uiso 0.631(4) 1 calc R U P B 1
C35B C 0.0669(9) 0.6037(15) 0.4722(3) 0.079(2) Uani 0.369(4) 1 d . U P B 2
H35D H 0.112481 0.523778 0.468829 0.119 Uiso 0.369(4) 1 calc R U P B 2
H35E H 0.019511 0.559651 0.486882 0.119 Uiso 0.369(4) 1 calc R U P B 2
H35F H 0.096363 0.690931 0.487875 0.119 Uiso 0.369(4) 1 calc R U P B 2
C30B C 0.0247(10) 0.660(2) 0.4310(4) 0.060(2) Uani 0.369(4) 1 d . U P B 2
C31B C 0.0196(7) 0.5581(14) 0.3972(4) 0.040(2) Uani 0.369(4) 1 d . U P B 2
C36B C 0.0413(6) 0.3900(9) 0.3914(3) 0.051(2) Uani 0.369(4) 1 d . . P B 2
H36D H 0.081657 0.380391 0.370252 0.077 Uiso 0.369(4) 1 calc R U P B 2
H36E H -0.015297 0.332597 0.382895 0.077 Uiso 0.369(4) 1 calc R U P B 2
H36F H 0.071694 0.347166 0.417242 0.077 Uiso 0.369(4) 1 calc R U P B 2
C32B C -0.0252(6) 0.6423(16) 0.3626(3) 0.040(2) Uani 0.369(4) 1 d . U P B 2
C37B C -0.0551(6) 0.5922(12) 0.3180(3) 0.059(2) Uani 0.369(4) 1 d . . P B 2
H37D H -0.045098 0.677938 0.299562 0.088 Uiso 0.369(4) 1 calc R U P B 2
H37E H -0.119981 0.564923 0.314463 0.088 Uiso 0.369(4) 1 calc R U P B 2
H37F H -0.019274 0.501841 0.311633 0.088 Uiso 0.369(4) 1 calc R U P B 2
C33B C -0.0480(12) 0.7929(14) 0.3750(5) 0.040(3) Uani 0.369(4) 1 d . U P B 2
C38B C -0.1003(8) 0.9185(15) 0.3509(5) 0.094(5) Uani 0.369(4) 1 d . . P B 2
H38D H -0.096711 1.014363 0.367039 0.141 Uiso 0.369(4) 1 calc R U P B 2
H38E H -0.164245 0.887005 0.344279 0.141 Uiso 0.369(4) 1 calc R U P B 2
H38F H -0.074251 0.936407 0.325441 0.141 Uiso 0.369(4) 1 calc R U P B 2
C34B C -0.0174(14) 0.797(2) 0.4183(5) 0.044(3) Uani 0.369(4) 1 d . U P B 2
C39B C -0.0283(11) 0.9364(18) 0.4460(5) 0.111(6) Uani 0.369(4) 1 d . . P B 2
H39D H 0.022334 0.938302 0.468455 0.166 Uiso 0.369(4) 1 calc R U P B 2
H39E H -0.086129 0.927707 0.457206 0.166 Uiso 0.369(4) 1 calc R U P B 2
H39F H -0.028014 1.032421 0.430018 0.166 Uiso 0.369(4) 1 calc R U P B 2
C24B C 0.6537(11) 0.546(3) 0.2701(5) 0.062(5) Uani 0.238(8) 1 d . . P A 2
H24D H 0.625319 0.453388 0.256824 0.093 Uiso 0.238(8) 1 calc R U P A 2
H24E H 0.709590 0.570787 0.258409 0.093 Uiso 0.238(8) 1 calc R U P A 2
H24F H 0.611245 0.634077 0.265540 0.093 Uiso 0.238(8) 1 calc R U P A 2
C19B C 0.6770(14) 0.517(3) 0.3158(6) 0.035(4) Uani 0.238(8) 1 d D U P A 2
C20B C 0.7279(15) 0.385(3) 0.3301(6) 0.025(3) Uani 0.238(8) 1 d D U P A 2
C25B C 0.7602(9) 0.2480(19) 0.3052(5) 0.051(4) Uani 0.238(8) 1 d . . P A 2
H25D H 0.750234 0.150026 0.319127 0.077 Uiso 0.238(8) 1 calc R U P A 2
H25E H 0.825232 0.259973 0.303149 0.077 Uiso 0.238(8) 1 calc R U P A 2
H25F H 0.725431 0.247304 0.277730 0.077 Uiso 0.238(8) 1 calc R U P A 2
C21B C 0.750(2) 0.393(3) 0.3729(7) 0.036(4) Uani 0.238(8) 1 d D U P A 2
C26B C 0.8060(10) 0.287(2) 0.4033(5) 0.049(4) Uani 0.238(8) 1 d . . P A 2
H26D H 0.791854 0.308405 0.430980 0.074 Uiso 0.238(8) 1 calc R U P A 2
H26E H 0.871008 0.305120 0.402319 0.074 Uiso 0.238(8) 1 calc R U P A 2
H26F H 0.791188 0.178407 0.396213 0.074 Uiso 0.238(8) 1 calc R U P A 2
C17B C 0.7110(16) 0.531(2) 0.3847(6) 0.037(4) Uani 0.238(8) 1 d D U P A 2
C22B C 0.7297(11) 0.614(3) 0.4263(6) 0.063(5) Uani 0.238(8) 1 d . . P A 2
H22D H 0.676570 0.677123 0.430528 0.095 Uiso 0.238(8) 1 calc R U P A 2
H22E H 0.783206 0.681339 0.426651 0.095 Uiso 0.238(8) 1 calc R U P A 2
H22F H 0.741063 0.536666 0.448170 0.095 Uiso 0.238(8) 1 calc R U P A 2
C18B C 0.6675(12) 0.610(2) 0.3502(6) 0.031(3) Uani 0.238(8) 1 d D U P A 2
C23B C 0.6265(10) 0.7724(17) 0.3460(8) 0.065(5) Uani 0.238(8) 1 d . . P A 2
H23D H 0.582661 0.778164 0.320910 0.097 Uiso 0.238(8) 1 calc R U P A 2
H23E H 0.675179 0.848620 0.344538 0.097 Uiso 0.238(8) 1 calc R U P A 2
H23F H 0.595322 0.794991 0.369725 0.097 Uiso 0.238(8) 1 calc R U P A 2


_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 P1 2.3954(7) . ?
Cr1 P2 2.4480(7) . ?
Cr1 C20A 2.182(10) . ?
Cr1 C21A 2.217(10) . ?
Cr1 C15 1.816(3) . ?
Cr1 C16 1.832(3) . ?
Cr1 C19A 2.219(7) . ?
Cr1 C17A 2.289(6) . ?
Cr1 C18A 2.274(6) . ?
Cr1 C19B 2.13(2) . ?
Cr1 C20B 2.12(2) . ?
Cr1 C21B 2.20(4) . ?
Cr1 C17B 2.20(2) . ?
Cr1 C18B 2.188(17) . ?
Cr2 C28 1.814(3) . ?
Cr2 C29 1.783(3) . ?
Cr2 C27 1.783(3) . ?
Cr2 C34A 2.199(15) . ?
Cr2 C33A 2.198(10) . ?
Cr2 C32A 2.199(8) . ?
Cr2 C30A 2.235(7) . ?
Cr2 C30B 2.126(11) . ?
Cr2 C31B 2.170(12) . ?
Cr2 C32B 2.205(9) . ?
Cr2 C33B 2.229(18) . ?
Cr2 C34B 2.18(2) . ?
P1 P2 2.1246(8) . ?
P1 C1 1.842(3) . ?
P2 C8 1.835(3) . ?
N3 C8 1.353(3) . ?
N3 C10 1.388(3) . ?
N3 C14 1.457(3) . ?
O4 C28 1.168(3) . ?
N1 C1 1.358(3) . ?
N1 C2 1.376(3) . ?
N1 C4 1.457(3) . ?
N2 C1 1.344(3) . ?
N2 C3 1.399(3) . ?
N2 C7 1.467(3) . ?
N4 C8 1.353(3) . ?
N4 C9 1.390(3) . ?
N4 C11 1.462(3) . ?
O1 C15 1.164(3) . ?
O2 C16 1.159(3) . ?
O3 C27 1.181(4) . ?
C10 C9 1.343(4) . ?
C10 C13 1.490(4) . ?
C9 C12 1.491(4) . ?
C3 C2 1.350(4) . ?
C3 C6 1.481(4) . ?
C2 C5 1.501(3) . ?
O5 C29 1.178(4) . ?
C20A C21A 1.419(8) . ?
C20A C19A 1.423(7) . ?
C20A C25A 1.487(10) . ?
C21A C17A 1.418(8) . ?
C21A C26A 1.504(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19A C18A 1.429(7) . ?
C19A C24A 1.508(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17A C18A 1.424(6) . ?
C17A C22A 1.496(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C18A C23A 1.499(8) . ?
C34A C33A 1.444(17) . ?
C34A C30A 1.408(9) . ?
C34A C39A 1.480(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C33A C32A 1.412(12) . ?
C33A C38A 1.504(13) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C32A C31A 1.392(14) . ?
C32A C37A 1.536(11) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C30A C31A 1.417(11) . ?
C30A C35A 1.500(10) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C31A C36A 1.504(10) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C35B C30B 1.495(17) . ?
C30B C31B 1.410(19) . ?
C30B C34B 1.38(2) . ?
C31B C36B 1.500(14) . ?
C31B C32B 1.436(14) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C32B C37B 1.537(12) . ?
C32B C33B 1.414(13) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C33B C38B 1.495(19) . ?
C33B C34B 1.44(2) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C34B C39B 1.53(2) . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C24B C19B 1.52(2) . ?
C19B C20B 1.411(16) . ?
C19B C18B 1.406(15) . ?
C20B C25B 1.55(3) . ?
C20B C21B 1.407(17) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C21B C26B 1.52(3) . ?
C21B C17B 1.398(16) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C17B C22B 1.53(3) . ?
C17B C18B 1.402(14) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C18B C23B 1.53(2) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 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
P1 Cr1 P2 52.02(2) . . ?
C20A Cr1 P1 145.7(2) . . ?
C20A Cr1 P2 154.81(18) . . ?
C20A Cr1 C21A 37.6(2) . . ?
C20A Cr1 C19A 37.7(2) . . ?
C20A Cr1 C17A 62.0(3) . . ?
C20A Cr1 C18A 62.7(3) . . ?
C21A Cr1 P1 108.94(18) . . ?
C21A Cr1 P2 156.38(19) . . ?
C21A Cr1 C19A 62.1(3) . . ?
C21A Cr1 C17A 36.6(2) . . ?
C21A Cr1 C18A 61.7(3) . . ?
C15 Cr1 P1 88.08(8) . . ?
C15 Cr1 P2 101.32(9) . . ?
C15 Cr1 C20A 97.7(2) . . ?
C15 Cr1 C21A 90.7(2) . . ?
C15 Cr1 C16 80.83(12) . . ?
C15 Cr1 C19A 133.5(2) . . ?
C15 Cr1 C17A 118.3(2) . . ?
C15 Cr1 C18A 152.26(18) . . ?
C15 Cr1 C19B 145.8(5) . . ?
C15 Cr1 C20B 107.0(5) . . ?
C15 Cr1 C21B 86.8(9) . . ?
C15 Cr1 C17B 105.0(5) . . ?
C15 Cr1 C18B 142.2(5) . . ?
C16 Cr1 P1 124.47(9) . . ?
C16 Cr1 P2 77.11(9) . . ?
C16 Cr1 C20A 89.8(2) . . ?
C16 Cr1 C21A 125.3(2) . . ?
C16 Cr1 C19A 85.66(19) . . ?
C16 Cr1 C17A 146.56(18) . . ?
C16 Cr1 C18A 116.3(2) . . ?
C16 Cr1 C19B 94.4(6) . . ?
C16 Cr1 C20B 86.1(7) . . ?
C16 Cr1 C21B 114.7(5) . . ?
C16 Cr1 C17B 148.4(6) . . ?
C16 Cr1 C18B 131.0(5) . . ?
C19A Cr1 P1 134.66(18) . . ?
C19A Cr1 P2 118.68(19) . . ?
C19A Cr1 C17A 61.1(2) . . ?
C19A Cr1 C18A 37.07(17) . . ?
C17A Cr1 P1 85.45(16) . . ?
C17A Cr1 P2 120.71(17) . . ?
C18A Cr1 P1 98.00(17) . . ?
C18A Cr1 P2 103.73(14) . . ?
C18A Cr1 C17A 36.36(16) . . ?
C19B Cr1 P1 121.1(6) . . ?
C19B Cr1 P2 110.7(5) . . ?
C19B Cr1 C21B 64.3(10) . . ?
C19B Cr1 C17B 63.1(8) . . ?
C19B Cr1 C18B 38.0(4) . . ?
C20B Cr1 P1 148.3(7) . . ?
C20B Cr1 P2 144.2(5) . . ?
C20B Cr1 C19B 38.8(5) . . ?
C20B Cr1 C21B 38.0(5) . . ?
C20B Cr1 C17B 62.4(10) . . ?
C20B Cr1 C18B 63.4(8) . . ?
C21B Cr1 P1 118.8(5) . . ?
C21B Cr1 P2 166.9(7) . . ?
C17B Cr1 P1 87.0(6) . . ?
C17B Cr1 P2 129.9(6) . . ?
C17B Cr1 C21B 37.1(5) . . ?
C18B Cr1 P1 87.4(5) . . ?
C18B Cr1 P2 105.2(5) . . ?
C18B Cr1 C21B 63.0(10) . . ?
C18B Cr1 C17B 37.3(4) . . ?
C28 Cr2 C34A 142.9(3) . . ?
C28 Cr2 C33A 107.0(3) . . ?
C28 Cr2 C32A 97.5(3) . . ?
C28 Cr2 C30A 157.7(3) . . ?
C28 Cr2 C30B 140.2(5) . . ?
C28 Cr2 C31B 102.8(4) . . ?
C28 Cr2 C32B 90.4(3) . . ?
C28 Cr2 C33B 113.2(5) . . ?
C28 Cr2 C34B 150.5(5) . . ?
C29 Cr2 C28 87.90(13) . . ?
C29 Cr2 C34A 91.0(3) . . ?
C29 Cr2 C33A 105.9(3) . . ?
C29 Cr2 C32A 142.9(4) . . ?
C29 Cr2 C30A 113.4(3) . . ?
C29 Cr2 C30B 131.1(5) . . ?
C29 Cr2 C31B 157.6(3) . . ?
C29 Cr2 C32B 123.6(4) . . ?
C29 Cr2 C33B 93.9(3) . . ?
C29 Cr2 C34B 98.5(5) . . ?
C27 Cr2 C28 91.63(14) . . ?
C27 Cr2 C29 90.51(15) . . ?
C27 Cr2 C34A 125.4(3) . . ?
C27 Cr2 C33A 155.3(3) . . ?
C27 Cr2 C32A 125.7(4) . . ?
C27 Cr2 C30A 94.5(2) . . ?
C27 Cr2 C30B 94.8(4) . . ?
C27 Cr2 C31B 108.5(3) . . ?
C27 Cr2 C32B 145.9(4) . . ?
C27 Cr2 C33B 154.9(5) . . ?
C27 Cr2 C34B 116.9(5) . . ?
C34A Cr2 C30A 37.0(2) . . ?
C33A Cr2 C34A 38.3(4) . . ?
C33A Cr2 C32A 37.5(3) . . ?
C33A Cr2 C30A 62.3(4) . . ?
C32A Cr2 C34A 63.0(4) . . ?
C32A Cr2 C30A 61.7(3) . . ?
C30B Cr2 C31B 38.3(5) . . ?
C30B Cr2 C32B 63.5(5) . . ?
C30B Cr2 C33B 64.1(6) . . ?
C30B Cr2 C34B 37.3(6) . . ?
C31B Cr2 C32B 38.3(4) . . ?
C31B Cr2 C33B 63.9(4) . . ?
C31B Cr2 C34B 62.8(6) . . ?
C32B Cr2 C33B 37.2(4) . . ?
C34B Cr2 C32B 62.1(6) . . ?
C34B Cr2 C33B 38.1(6) . . ?
P2 P1 Cr1 65.26(3) . . ?
C1 P1 Cr1 114.09(8) . . ?
C1 P1 P2 102.69(8) . . ?
P1 P2 Cr1 62.71(2) . . ?
C8 P2 Cr1 112.90(8) . . ?
C8 P2 P1 103.60(8) . . ?
C8 N3 C10 110.5(2) . . ?
C8 N3 C14 127.8(2) . . ?
C10 N3 C14 121.6(2) . . ?
C1 N1 C2 110.1(2) . . ?
C1 N1 C4 124.9(2) . . ?
C2 N1 C4 124.9(2) . . ?
C1 N2 C3 110.0(2) . . ?
C1 N2 C7 126.5(2) . . ?
C3 N2 C7 123.1(2) . . ?
C8 N4 C9 110.2(2) . . ?
C8 N4 C11 123.8(2) . . ?
C9 N4 C11 125.9(2) . . ?
N3 C8 P2 134.93(18) . . ?
N4 C8 P2 119.14(18) . . ?
N4 C8 N3 105.4(2) . . ?
N1 C1 P1 121.48(19) . . ?
N2 C1 P1 132.21(18) . . ?
N2 C1 N1 106.0(2) . . ?
N3 C10 C13 122.4(2) . . ?
C9 C10 N3 106.8(2) . . ?
C9 C10 C13 130.7(2) . . ?
N4 C9 C12 123.0(3) . . ?
C10 C9 N4 107.0(2) . . ?
C10 C9 C12 129.9(3) . . ?
N2 C3 C6 122.7(3) . . ?
C2 C3 N2 106.4(2) . . ?
C2 C3 C6 130.9(3) . . ?
N1 C2 C5 121.7(3) . . ?
C3 C2 N1 107.4(2) . . ?
C3 C2 C5 130.9(3) . . ?
C21A C20A Cr1 72.5(6) . . ?
C21A C20A C19A 107.2(8) . . ?
C21A C20A C25A 127.0(6) . . ?
C19A C20A Cr1 72.5(4) . . ?
C19A C20A C25A 125.6(7) . . ?
C25A C20A Cr1 124.9(6) . . ?
O4 C28 Cr2 177.5(3) . . ?
C20A C21A Cr1 69.8(5) . . ?
C20A C21A C26A 125.3(7) . . ?
C17A C21A Cr1 74.5(5) . . ?
C17A C21A C20A 108.7(7) . . ?
C17A C21A C26A 125.4(6) . . ?
C26A C21A Cr1 128.3(6) . . ?
O1 C15 Cr1 177.6(2) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C16 Cr1 175.9(3) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20A C19A Cr1 69.7(5) . . ?
C20A C19A C18A 108.8(7) . . ?
C20A C19A C24A 125.0(6) . . ?
C18A C19A Cr1 73.6(4) . . ?
C18A C19A C24A 125.7(7) . . ?
C24A C19A Cr1 129.1(4) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C29 Cr2 178.9(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21A C17A Cr1 68.9(5) . . ?
C21A C17A C18A 108.3(6) . . ?
C21A C17A C22A 125.5(6) . . ?
C18A C17A Cr1 71.2(4) . . ?
C18A C17A C22A 125.7(6) . . ?
C22A C17A Cr1 131.4(4) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C19A C18A Cr1 69.4(4) . . ?
C19A C18A C23A 126.8(6) . . ?
C17A C18A Cr1 72.4(3) . . ?
C17A C18A C19A 107.0(6) . . ?
C17A C18A C23A 125.6(6) . . ?
C23A C18A Cr1 130.2(4) . . ?
O3 C27 Cr2 179.3(4) . . ?
C33A C34A Cr2 70.8(7) . . ?
C33A C34A C39A 127.5(9) . . ?
C30A C34A Cr2 72.9(6) . . ?
C30A C34A C33A 107.1(10) . . ?
C30A C34A C39A 125.0(11) . . ?
C39A C34A Cr2 127.3(8) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C34A C33A Cr2 70.9(7) . . ?
C34A C33A C38A 123.5(8) . . ?
C32A C33A Cr2 71.3(5) . . ?
C32A C33A C34A 107.2(10) . . ?
C32A C33A C38A 129.3(10) . . ?
C38A C33A Cr2 123.4(7) . . ?
C21A C26A H26A 109.5 . . ?
C21A C26A H26B 109.5 . . ?
C21A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C33A C32A Cr2 71.2(5) . . ?
C33A C32A C37A 118.8(12) . . ?
C31A C32A Cr2 73.4(5) . . ?
C31A C32A C33A 108.9(8) . . ?
C31A C32A C37A 132.2(11) . . ?
C37A C32A Cr2 124.1(5) . . ?
C17A C22A H22A 109.5 . . ?
C17A C22A H22B 109.5 . . ?
C17A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C34A C30A Cr2 70.1(7) . . ?
C34A C30A C31A 108.5(10) . . ?
C34A C30A C35A 128.0(9) . . ?
C31A C30A Cr2 71.7(4) . . ?
C31A C30A C35A 123.4(8) . . ?
C35A C30A Cr2 126.1(6) . . ?
C19A C24A H24A 109.5 . . ?
C19A C24A H24B 109.5 . . ?
C19A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C20A C25A H25A 109.5 . . ?
C20A C25A H25B 109.5 . . ?
C20A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C18A C23A H23A 109.5 . . ?
C18A C23A H23B 109.5 . . ?
C18A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C32A C31A Cr2 70.1(4) . . ?
C32A C31A C30A 108.2(7) . . ?
C32A C31A C36A 121.7(11) . . ?
C30A C31A Cr2 71.4(5) . . ?
C30A C31A C36A 130.0(11) . . ?
C36A C31A Cr2 126.6(5) . . ?
C34A C39A H39A 109.5 . . ?
C34A C39A H39B 109.5 . . ?
C34A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C33A C38A H38A 109.5 . . ?
C33A C38A H38B 109.5 . . ?
C33A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C30A C35A H35A 109.5 . . ?
C30A C35A H35B 109.5 . . ?
C30A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C31A C36A H36A 109.5 . . ?
C31A C36A H36B 109.5 . . ?
C31A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C32A C37A H37A 109.5 . . ?
C32A C37A H37B 109.5 . . ?
C32A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C30B C35B H35D 109.5 . . ?
C30B C35B H35E 109.5 . . ?
C30B C35B H35F 109.5 . . ?
C35B C30B Cr2 122.6(9) . . ?
C31B C30B Cr2 72.5(6) . . ?
C31B C30B C35B 119.3(16) . . ?
C34B C30B Cr2 73.3(10) . . ?
C34B C30B C35B 132.1(15) . . ?
C34B C30B C31B 108.6(13) . . ?
C30B C31B Cr2 69.2(7) . . ?
C30B C31B C36B 135.1(14) . . ?
C30B C31B C32B 106.5(11) . . ?
C36B C31B Cr2 128.2(7) . . ?
C32B C31B Cr2 72.2(6) . . ?
C32B C31B C36B 118.0(13) . . ?
C31B C36B H36D 109.5 . . ?
C31B C36B H36E 109.5 . . ?
C31B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C31B C32B Cr2 69.5(6) . . ?
C31B C32B C37B 131.3(13) . . ?
C37B C32B Cr2 127.8(6) . . ?
C33B C32B Cr2 72.3(9) . . ?
C33B C32B C31B 109.6(12) . . ?
C33B C32B C37B 119.0(13) . . ?
C32B C37B H37D 109.5 . . ?
C32B C37B H37E 109.5 . . ?
C32B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C32B C33B Cr2 70.5(8) . . ?
C32B C33B C38B 129.5(15) . . ?
C32B C33B C34B 104.8(14) . . ?
C38B C33B Cr2 128.9(11) . . ?
C34B C33B Cr2 68.9(11) . . ?
C34B C33B C38B 125.5(14) . . ?
C33B C38B H38D 109.5 . . ?
C33B C38B H38E 109.5 . . ?
C33B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C30B C34B Cr2 69.4(9) . . ?
C30B C34B C33B 110.4(15) . . ?
C30B C34B C39B 124.9(16) . . ?
C33B C34B Cr2 73.0(11) . . ?
C33B C34B C39B 124.6(16) . . ?
C39B C34B Cr2 123.3(13) . . ?
C34B C39B H39D 109.5 . . ?
C34B C39B H39E 109.5 . . ?
C34B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C19B C24B H24D 109.5 . . ?
C19B C24B H24E 109.5 . . ?
C19B C24B H24F 109.5 . . ?
C24B C19B Cr1 127.4(14) . . ?
C20B C19B Cr1 70.3(12) . . ?
C20B C19B C24B 120.2(18) . . ?
C18B C19B Cr1 73.4(10) . . ?
C18B C19B C24B 132.2(18) . . ?
C18B C19B C20B 107.0(18) . . ?
C19B C20B Cr1 70.9(12) . . ?
C19B C20B C25B 128.9(18) . . ?
C25B C20B Cr1 122.7(15) . . ?
C21B C20B Cr1 74.2(17) . . ?
C21B C20B C19B 110(2) . . ?
C21B C20B C25B 121.5(18) . . ?
C20B C25B H25D 109.5 . . ?
C20B C25B H25E 109.5 . . ?
C20B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C20B C21B Cr1 67.9(16) . . ?
C20B C21B C26B 132(2) . . ?
C26B C21B Cr1 127(2) . . ?
C17B C21B Cr1 71.4(16) . . ?
C17B C21B C20B 106(2) . . ?
C17B C21B C26B 122.6(18) . . ?
C21B C26B H26D 109.5 . . ?
C21B C26B H26E 109.5 . . ?
C21B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C21B C17B Cr1 71.5(17) . . ?
C21B C17B C22B 127.7(18) . . ?
C21B C17B C18B 110(2) . . ?
C22B C17B Cr1 135.6(15) . . ?
C18B C17B Cr1 71.0(10) . . ?
C18B C17B C22B 120.6(19) . . ?
C17B C22B H22D 109.5 . . ?
C17B C22B H22E 109.5 . . ?
C17B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C19B C18B Cr1 68.6(10) . . ?
C19B C18B C23B 121.7(17) . . ?
C17B C18B Cr1 71.8(11) . . ?
C17B C18B C19B 107.4(17) . . ?
C17B C18B C23B 130.4(18) . . ?
C23B C18B Cr1 130.4(11) . . ?
C18B C23B H23D 109.5 . . ?
C18B C23B H23E 109.5 . . ?
C18B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?

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
Cr1 P1 C1 N1 77.9(2) . . . . ?
Cr1 P1 C1 N2 -109.7(2) . . . . ?
Cr1 P2 C8 N3 -99.4(2) . . . . ?
Cr1 P2 C8 N4 90.64(19) . . . . ?
Cr1 C20A C21A C17A -64.8(6) . . . . ?
Cr1 C20A C21A C26A 123.3(9) . . . . ?
Cr1 C20A C19A C18A 63.6(4) . . . . ?
Cr1 C20A C19A C24A -124.2(6) . . . . ?
Cr1 C21A C17A C18A -60.6(4) . . . . ?
Cr1 C21A C17A C22A 126.6(6) . . . . ?
Cr1 C19A C18A C17A 63.1(4) . . . . ?
Cr1 C19A C18A C23A -125.4(5) . . . . ?
Cr1 C17A C18A C19A -61.1(4) . . . . ?
Cr1 C17A C18A C23A 127.2(5) . . . . ?
Cr1 C19B C20B C25B 117(2) . . . . ?
Cr1 C19B C20B C21B -64(2) . . . . ?
Cr1 C19B C18B C17B 61.7(13) . . . . ?
Cr1 C19B C18B C23B -125.2(15) . . . . ?
Cr1 C20B C21B C26B 120(4) . . . . ?
Cr1 C20B C21B C17B -62(2) . . . . ?
Cr1 C21B C17B C22B 134(2) . . . . ?
Cr1 C21B C17B C18B -60.8(16) . . . . ?
Cr1 C17B C18B C19B -59.7(13) . . . . ?
Cr1 C17B C18B C23B 128.0(18) . . . . ?
Cr2 C34A C33A C32A 62.4(7) . . . . ?
Cr2 C34A C33A C38A -118.0(10) . . . . ?
Cr2 C34A C30A C31A -61.8(6) . . . . ?
Cr2 C34A C30A C35A 120.8(9) . . . . ?
Cr2 C33A C32A C31A 64.1(6) . . . . ?
Cr2 C33A C32A C37A -119.3(6) . . . . ?
Cr2 C32A C31A C30A 61.5(6) . . . . ?
Cr2 C32A C31A C36A -121.4(6) . . . . ?
Cr2 C30A C31A C32A -60.7(5) . . . . ?
Cr2 C30A C31A C36A 122.5(9) . . . . ?
Cr2 C30B C31B C36B 123.7(13) . . . . ?
Cr2 C30B C31B C32B -63.0(8) . . . . ?
Cr2 C30B C34B C33B 61.8(14) . . . . ?
Cr2 C30B C34B C39B -117.0(18) . . . . ?
Cr2 C31B C32B C37B 122.8(10) . . . . ?
Cr2 C31B C32B C33B -61.5(10) . . . . ?
Cr2 C32B C33B C38B 124.8(18) . . . . ?
Cr2 C32B C33B C34B -60.8(12) . . . . ?
Cr2 C33B C34B C30B -59.6(13) . . . . ?
Cr2 C33B C34B C39B 119.1(19) . . . . ?
P1 P2 C8 N3 -33.6(3) . . . . ?
P1 P2 C8 N4 156.44(18) . . . . ?
P2 P1 C1 N1 146.28(19) . . . . ?
P2 P1 C1 N2 -41.4(3) . . . . ?
N3 C10 C9 N4 -0.1(3) . . . . ?
N3 C10 C9 C12 179.2(3) . . . . ?
N2 C3 C2 N1 -0.6(3) . . . . ?
N2 C3 C2 C5 179.1(3) . . . . ?
C8 N3 C10 C9 0.2(3) . . . . ?
C8 N3 C10 C13 177.3(2) . . . . ?
C8 N4 C9 C10 0.1(3) . . . . ?
C8 N4 C9 C12 -179.4(3) . . . . ?
C1 N1 C2 C3 0.0(3) . . . . ?
C1 N1 C2 C5 -179.7(2) . . . . ?
C1 N2 C3 C2 0.9(3) . . . . ?
C1 N2 C3 C6 -178.9(3) . . . . ?
C10 N3 C8 P2 -171.1(2) . . . . ?
C10 N3 C8 N4 -0.1(3) . . . . ?
C9 N4 C8 P2 172.71(17) . . . . ?
C9 N4 C8 N3 0.0(3) . . . . ?
C3 N2 C1 P1 -174.1(2) . . . . ?
C3 N2 C1 N1 -0.9(3) . . . . ?
C2 N1 C1 P1 174.65(17) . . . . ?
C2 N1 C1 N2 0.5(3) . . . . ?
C20A C21A C17A Cr1 61.9(7) . . . . ?
C20A C21A C17A C18A 1.3(9) . . . . ?
C20A C21A C17A C22A -171.6(7) . . . . ?
C20A C19A C18A Cr1 -61.2(5) . . . . ?
C20A C19A C18A C17A 1.9(7) . . . . ?
C20A C19A C18A C23A 173.5(6) . . . . ?
C21A C20A C19A Cr1 -64.8(7) . . . . ?
C21A C20A C19A C18A -1.1(9) . . . . ?
C21A C20A C19A C24A 171.1(7) . . . . ?
C21A C17A C18A Cr1 59.1(5) . . . . ?
C21A C17A C18A C19A -1.9(7) . . . . ?
C21A C17A C18A C23A -173.6(6) . . . . ?
C13 C10 C9 N4 -177.0(3) . . . . ?
C13 C10 C9 C12 2.4(5) . . . . ?
C14 N3 C8 P2 4.8(4) . . . . ?
C14 N3 C8 N4 175.8(2) . . . . ?
C14 N3 C10 C9 -176.0(2) . . . . ?
C14 N3 C10 C13 1.1(4) . . . . ?
C19A C20A C21A Cr1 64.8(6) . . . . ?
C19A C20A C21A C17A -0.1(10) . . . . ?
C19A C20A C21A C26A -171.9(8) . . . . ?
C4 N1 C1 P1 -2.7(4) . . . . ?
C4 N1 C1 N2 -176.8(2) . . . . ?
C4 N1 C2 C3 177.4(2) . . . . ?
C4 N1 C2 C5 -2.3(4) . . . . ?
C11 N4 C8 P2 -4.6(3) . . . . ?
C11 N4 C8 N3 -177.3(2) . . . . ?
C11 N4 C9 C10 177.3(2) . . . . ?
C11 N4 C9 C12 -2.1(4) . . . . ?
C6 C3 C2 N1 179.2(3) . . . . ?
C6 C3 C2 C5 -1.1(5) . . . . ?
C34A C33A C32A Cr2 -62.1(8) . . . . ?
C34A C33A C32A C31A 2.0(11) . . . . ?
C34A C33A C32A C37A 178.6(8) . . . . ?
C34A C30A C31A Cr2 60.7(8) . . . . ?
C34A C30A C31A C32A 0.0(11) . . . . ?
C34A C30A C31A C36A -176.7(9) . . . . ?
C7 N2 C1 P1 -0.2(4) . . . . ?
C7 N2 C1 N1 173.1(3) . . . . ?
C7 N2 C3 C2 -173.3(3) . . . . ?
C7 N2 C3 C6 6.9(4) . . . . ?
C33A C34A C30A Cr2 63.0(9) . . . . ?
C33A C34A C30A C31A 1.2(13) . . . . ?
C33A C34A C30A C35A -176.2(8) . . . . ?
C33A C32A C31A Cr2 -62.8(6) . . . . ?
C33A C32A C31A C30A -1.2(9) . . . . ?
C33A C32A C31A C36A 175.8(7) . . . . ?
C26A C21A C17A Cr1 -126.3(9) . . . . ?
C26A C21A C17A C18A 173.1(7) . . . . ?
C26A C21A C17A C22A 0.3(12) . . . . ?
C22A C17A C18A Cr1 -128.0(6) . . . . ?
C22A C17A C18A C19A 170.9(5) . . . . ?
C22A C17A C18A C23A -0.8(9) . . . . ?
C30A C34A C33A Cr2 -64.4(9) . . . . ?
C30A C34A C33A C32A -2.0(13) . . . . ?
C30A C34A C33A C38A 177.6(9) . . . . ?
C24A C19A C18A Cr1 126.7(6) . . . . ?
C24A C19A C18A C17A -170.3(6) . . . . ?
C24A C19A C18A C23A 1.3(9) . . . . ?
C25A C20A C21A Cr1 -120.9(9) . . . . ?
C25A C20A C21A C17A 174.3(8) . . . . ?
C25A C20A C21A C26A 2.4(16) . . . . ?
C25A C20A C19A Cr1 120.8(9) . . . . ?
C25A C20A C19A C18A -175.6(7) . . . . ?
C25A C20A C19A C24A -3.4(12) . . . . ?
C39A C34A C33A Cr2 122.9(13) . . . . ?
C39A C34A C33A C32A -174.7(11) . . . . ?
C39A C34A C33A C38A 5(2) . . . . ?
C39A C34A C30A Cr2 -124.0(13) . . . . ?
C39A C34A C30A C31A 174.2(10) . . . . ?
C39A C34A C30A C35A -3.2(19) . . . . ?
C38A C33A C32A Cr2 118.4(10) . . . . ?
C38A C33A C32A C31A -177.5(9) . . . . ?
C38A C33A C32A C37A -0.9(13) . . . . ?
C35A C30A C31A Cr2 -121.7(8) . . . . ?
C35A C30A C31A C32A 177.5(7) . . . . ?
C35A C30A C31A C36A 0.8(13) . . . . ?
C37A C32A C31A Cr2 121.3(8) . . . . ?
C37A C32A C31A C30A -177.2(7) . . . . ?
C37A C32A C31A C36A -0.1(12) . . . . ?
C35B C30B C31B Cr2 -118.1(11) . . . . ?
C35B C30B C31B C36B 6(2) . . . . ?
C35B C30B C31B C32B 179.0(10) . . . . ?
C35B C30B C34B Cr2 119.1(15) . . . . ?
C35B C30B C34B C33B -179.2(14) . . . . ?
C35B C30B C34B C39B 2(3) . . . . ?
C30B C31B C32B Cr2 61.0(8) . . . . ?
C30B C31B C32B C37B -176.2(9) . . . . ?
C30B C31B C32B C33B -0.5(14) . . . . ?
C31B C30B C34B Cr2 -64.4(9) . . . . ?
C31B C30B C34B C33B -3(2) . . . . ?
C31B C30B C34B C39B 178.6(15) . . . . ?
C31B C32B C33B Cr2 59.8(8) . . . . ?
C31B C32B C33B C38B -175.4(15) . . . . ?
C31B C32B C33B C34B -1.0(17) . . . . ?
C36B C31B C32B Cr2 -124.4(10) . . . . ?
C36B C31B C32B C37B -1.6(17) . . . . ?
C36B C31B C32B C33B 174.1(11) . . . . ?
C32B C33B C34B Cr2 61.9(11) . . . . ?
C32B C33B C34B C30B 2(2) . . . . ?
C32B C33B C34B C39B -179.0(15) . . . . ?
C37B C32B C33B Cr2 -123.9(9) . . . . ?
C37B C32B C33B C38B 1(2) . . . . ?
C37B C32B C33B C34B 175.3(12) . . . . ?
C38B C33B C34B Cr2 -123.5(16) . . . . ?
C38B C33B C34B C30B 177.0(14) . . . . ?
C38B C33B C34B C39B -4(3) . . . . ?
C34B C30B C31B Cr2 64.9(11) . . . . ?
C34B C30B C31B C36B -171.4(14) . . . . ?
C34B C30B C31B C32B 1.9(15) . . . . ?
C24B C19B C20B Cr1 -122.5(18) . . . . ?
C24B C19B C20B C25B -6(3) . . . . ?
C24B C19B C20B C21B 173(2) . . . . ?
C24B C19B C18B Cr1 126(2) . . . . ?
C24B C19B C18B C17B -173(2) . . . . ?
C24B C19B C18B C23B 1(3) . . . . ?
C19B C20B C21B Cr1 62.4(16) . . . . ?
C19B C20B C21B C26B -177(3) . . . . ?
C19B C20B C21B C17B 1(3) . . . . ?
C20B C19B C18B Cr1 -62.7(14) . . . . ?
C20B C19B C18B C17B -1(2) . . . . ?
C20B C19B C18B C23B 172.2(16) . . . . ?
C20B C21B C17B Cr1 59(2) . . . . ?
C20B C21B C17B C22B -167(2) . . . . ?
C20B C21B C17B C18B -1(3) . . . . ?
C25B C20B C21B Cr1 -119(2) . . . . ?
C25B C20B C21B C26B 1(5) . . . . ?
C25B C20B C21B C17B 179(2) . . . . ?
C21B C17B C18B Cr1 61(2) . . . . ?
C21B C17B C18B C19B 1(3) . . . . ?
C21B C17B C18B C23B -171(2) . . . . ?
C26B C21B C17B Cr1 -122(3) . . . . ?
C26B C21B C17B C22B 12(5) . . . . ?
C26B C21B C17B C18B 177(2) . . . . ?
C22B C17B C18B Cr1 -132.4(19) . . . . ?
C22B C17B C18B C19B 168.0(18) . . . . ?
C22B C17B C18B C23B -4(3) . . . . ?
C18B C19B C20B Cr1 64.7(13) . . . . ?
C18B C19B C20B C25B -178(2) . . . . ?
C18B C19B C20B C21B 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.329
_oxdiff_exptl_absorpt_empirical_full_min 0.222
