# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_d1927_a
_database_code_depnum_ccdc_archive 'CCDC 2129760'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 Cl4 N4 Ni2 P2, 4(C H4 O)'
_chemical_formula_sum            'C50 H58 Cl4 N4 Ni2 O4 P2'
_chemical_formula_weight         1100.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.7663(3)
_cell_length_b                   16.4614(4)
_cell_length_c                   14.4611(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.7850(10)
_cell_angle_gamma                90
_cell_volume                     2562.68(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      67.43

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.799
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41158
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.069
_diffrn_reflns_theta_max         68.710
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4599
_reflns_number_gt                3907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       APEX3
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+2.0621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4599
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.41577(4) 0.44917(2) 0.58593(2) 0.01425(12) Uani 1 1 d . . . . .
Cl1 Cl 0.51003(6) 0.52694(3) 0.71092(3) 0.02138(15) Uani 1 1 d . . . . .
Cl2 Cl 0.61262(5) 0.43148(3) 0.51265(3) 0.01690(13) Uani 1 1 d . . . . .
P1 P 0.43185(6) 0.31750(3) 0.65476(4) 0.01524(14) Uani 1 1 d . . . . .
N1 N 0.32963(19) 0.38318(11) 0.47558(12) 0.0162(4) Uani 1 1 d . . . . .
H1N H 0.352(3) 0.4102(15) 0.4278(18) 0.019(7) Uiso 1 1 d . . . . .
N2 N 0.2338(2) 0.45963(10) 0.62672(12) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.3593(2) 0.25649(13) 0.56239(15) 0.0198(5) Uani 1 1 d . . . . .
H1A H 0.397580 0.201821 0.560992 0.024 Uiso 1 1 calc R U . . .
H1B H 0.269529 0.250029 0.574253 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3776(2) 0.29884(13) 0.46977(15) 0.0193(5) Uani 1 1 d . . . . .
H2A H 0.466908 0.299678 0.454499 0.023 Uiso 1 1 calc R U . . .
H2B H 0.332526 0.268906 0.420304 0.023 Uiso 1 1 calc R U . . .
C3 C 0.1964(2) 0.38571(13) 0.48617(14) 0.0175(5) Uani 1 1 d . . . . .
C4 C 0.1149(3) 0.34897(14) 0.42562(16) 0.0242(6) Uani 1 1 d . . . . .
H4A H 0.145557 0.323610 0.371502 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0132(3) 0.34837(16) 0.44262(18) 0.0303(6) Uani 1 1 d . . . . .
H5A H -0.068053 0.322398 0.399956 0.036 Uiso 1 1 calc R U . . .
C6 C -0.0598(3) 0.38449(15) 0.51938(18) 0.0290(6) Uani 1 1 d . . . . .
H6A H -0.146658 0.383535 0.530063 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0215(2) 0.42365(13) 0.58355(17) 0.0225(5) Uani 1 1 d . . . . .
C8 C -0.0206(3) 0.46249(15) 0.66452(18) 0.0283(6) Uani 1 1 d . . . . .
H8A H -0.106769 0.464372 0.677802 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0645(3) 0.49737(15) 0.72350(18) 0.0289(6) Uani 1 1 d . . . . .
H9A H 0.038092 0.523211 0.778588 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1912(3) 0.49461(14) 0.70185(16) 0.0225(5) Uani 1 1 d . . . . .
H10A H 0.248980 0.519180 0.743432 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1499(2) 0.42385(13) 0.56691(15) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.5828(2) 0.27144(13) 0.67915(14) 0.0189(5) Uani 1 1 d . . . . .
C13 C 0.6768(3) 0.32214(14) 0.71363(16) 0.0238(6) Uani 1 1 d . . . . .
H13A H 0.660843 0.378295 0.722927 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7931(3) 0.29051(16) 0.73422(18) 0.0304(6) Uani 1 1 d . . . . .
H14A H 0.856513 0.325089 0.758118 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8178(3) 0.20893(16) 0.72025(17) 0.0312(6) Uani 1 1 d . . . . .
H15A H 0.897945 0.187632 0.734204 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7257(3) 0.15880(16) 0.68603(17) 0.0313(6) Uani 1 1 d . . . . .
H16A H 0.742533 0.102813 0.676356 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6085(3) 0.18945(14) 0.66558(16) 0.0243(6) Uani 1 1 d . . . . .
H17A H 0.545470 0.154334 0.642209 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3404(2) 0.29549(13) 0.75662(15) 0.0183(5) Uani 1 1 d . . . . .
C19 C 0.3479(3) 0.35015(14) 0.82995(16) 0.0251(6) Uani 1 1 d . . . . .
H19A H 0.400753 0.396221 0.826011 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2786(3) 0.33751(16) 0.90867(17) 0.0326(7) Uani 1 1 d . . . . .
H20A H 0.283326 0.375280 0.958266 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2025(3) 0.27012(16) 0.91531(17) 0.0302(6) Uani 1 1 d . . . . .
H21A H 0.156676 0.261039 0.970026 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1930(3) 0.21600(15) 0.84260(16) 0.0264(6) Uani 1 1 d . . . . .
H22A H 0.139672 0.170196 0.846877 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2613(2) 0.22865(13) 0.76338(15) 0.0214(5) Uani 1 1 d . . . . .
H23A H 0.254275 0.191534 0.713274 0.026 Uiso 1 1 calc R U . . .
O1S O 0.3764(3) 0.57500(19) 0.89463(17) 0.0767(9) Uani 1 1 d . . . . .
H1OS H 0.401501 0.560289 0.842493 0.115 Uiso 1 1 d R U . . .
C1S C 0.4537(5) 0.6167(3) 0.9540(3) 0.0905(16) Uani 1 1 d . . . . .
H1S1 H 0.473607 0.669709 0.927211 0.136 Uiso 1 1 calc R U . . .
H1S2 H 0.530358 0.585623 0.963849 0.136 Uiso 1 1 calc R U . . .
H1S3 H 0.412218 0.624459 1.013217 0.136 Uiso 1 1 calc R U . . .
O2S O 0.1359(3) 0.55308(15) 0.94460(18) 0.0717(8) Uani 1 1 d . . . . .
H2OS H 0.209631 0.562734 0.929930 0.108 Uiso 1 1 d R U . . .
C2S C 0.1378(6) 0.5476(3) 1.0420(3) 0.103(2) Uani 1 1 d . . . . .
H2S1 H 0.194009 0.588993 1.067604 0.155 Uiso 1 1 calc R U . . .
H2S2 H 0.166858 0.493588 1.060716 0.155 Uiso 1 1 calc R U . . .
H2S3 H 0.053872 0.556561 1.065370 0.155 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
Ni1 N2 2.061(2) . ?
Ni1 N1 2.1321(18) . ?
Ni1 P1 2.3904(6) . ?
Ni1 Cl2 2.4002(7) . ?
Ni1 Cl1 2.4260(6) . ?
Ni1 Cl2 2.4441(6) 3_666 ?
P1 C18 1.819(2) . ?
P1 C12 1.823(3) . ?
P1 C1 1.837(2) . ?
N1 C3 1.445(3) . ?
N1 C2 1.484(3) . ?
N1 H1N 0.86(3) . ?
N2 C10 1.318(3) . ?
N2 C11 1.375(3) . ?
C1 C2 1.525(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.371(3) . ?
C3 C11 1.423(3) . ?
C4 C5 1.404(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.361(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.421(4) . ?
C6 H6A 0.9500 . ?
C7 C11 1.406(4) . ?
C7 C8 1.414(4) . ?
C8 C9 1.370(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.404(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C17 1.392(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.385(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(3) . ?
C18 C23 1.396(3) . ?
C19 C20 1.386(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
O1S C1S 1.371(5) . ?
O1S H1OS 0.8401 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.411(5) . ?
O2S H2OS 0.8400 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 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
N2 Ni1 N1 81.45(8) . . ?
N2 Ni1 P1 91.16(5) . . ?
N1 Ni1 P1 82.99(5) . . ?
N2 Ni1 Cl2 170.10(5) . . ?
N1 Ni1 Cl2 89.16(6) . . ?
P1 Ni1 Cl2 90.83(2) . . ?
N2 Ni1 Cl1 97.60(5) . . ?
N1 Ni1 Cl1 178.57(6) . . ?
P1 Ni1 Cl1 98.11(2) . . ?
Cl2 Ni1 Cl1 91.72(2) . . ?
N2 Ni1 Cl2 89.32(5) . 3_666 ?
N1 Ni1 Cl2 85.61(5) . 3_666 ?
P1 Ni1 Cl2 168.38(2) . 3_666 ?
Cl2 Ni1 Cl2 86.80(2) . 3_666 ?
Cl1 Ni1 Cl2 93.33(2) . 3_666 ?
Ni1 Cl2 Ni1 93.20(2) . 3_666 ?
C18 P1 C12 104.54(10) . . ?
C18 P1 C1 104.52(11) . . ?
C12 P1 C1 106.39(11) . . ?
C18 P1 Ni1 118.74(7) . . ?
C12 P1 Ni1 121.13(8) . . ?
C1 P1 Ni1 99.51(7) . . ?
C3 N1 C2 112.30(18) . . ?
C3 N1 Ni1 109.16(13) . . ?
C2 N1 Ni1 111.78(13) . . ?
C3 N1 H1N 110.9(18) . . ?
C2 N1 H1N 109.8(17) . . ?
Ni1 N1 H1N 102.5(17) . . ?
C10 N2 C11 118.2(2) . . ?
C10 N2 Ni1 128.02(17) . . ?
C11 N2 Ni1 113.78(15) . . ?
C2 C1 P1 109.28(15) . . ?
C2 C1 H1A 109.8 . . ?
P1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
P1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 109.20(18) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C11 119.3(2) . . ?
C4 C3 N1 123.1(2) . . ?
C11 C3 N1 117.42(19) . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C11 C7 C8 117.9(2) . . ?
C11 C7 C6 119.2(2) . . ?
C8 C7 C6 122.9(3) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 123.3(2) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N2 C11 C7 122.2(2) . . ?
N2 C11 C3 118.0(2) . . ?
C7 C11 C3 119.8(2) . . ?
C17 C12 C13 119.0(2) . . ?
C17 C12 P1 123.67(19) . . ?
C13 C12 P1 117.36(17) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C12 120.3(2) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C19 C18 C23 119.0(2) . . ?
C19 C18 P1 117.48(18) . . ?
C23 C18 P1 123.45(17) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C18 120.5(2) . . ?
C22 C23 H23A 119.7 . . ?
C18 C23 H23A 119.7 . . ?
C1S O1S H1OS 120.4 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2OS 105.2 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 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
C18 P1 C1 C2 150.71(17) . . . . ?
C12 P1 C1 C2 -99.01(18) . . . . ?
Ni1 P1 C1 C2 27.55(18) . . . . ?
C3 N1 C2 C1 -66.8(2) . . . . ?
Ni1 N1 C2 C1 56.3(2) . . . . ?
P1 C1 C2 N1 -54.6(2) . . . . ?
C2 N1 C3 C4 -55.7(3) . . . . ?
Ni1 N1 C3 C4 179.74(17) . . . . ?
C2 N1 C3 C11 120.0(2) . . . . ?
Ni1 N1 C3 C11 -4.5(2) . . . . ?
C11 C3 C4 C5 -0.2(3) . . . . ?
N1 C3 C4 C5 175.5(2) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C11 -0.5(3) . . . . ?
C5 C6 C7 C8 179.8(2) . . . . ?
C11 C7 C8 C9 -0.9(3) . . . . ?
C6 C7 C8 C9 178.7(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C11 N2 C10 C9 -0.3(3) . . . . ?
Ni1 N2 C10 C9 -179.18(17) . . . . ?
C8 C9 C10 N2 -0.1(4) . . . . ?
C10 N2 C11 C7 0.0(3) . . . . ?
Ni1 N2 C11 C7 179.11(16) . . . . ?
C10 N2 C11 C3 -179.62(19) . . . . ?
Ni1 N2 C11 C3 -0.6(2) . . . . ?
C8 C7 C11 N2 0.5(3) . . . . ?
C6 C7 C11 N2 -179.1(2) . . . . ?
C8 C7 C11 C3 -179.8(2) . . . . ?
C6 C7 C11 C3 0.5(3) . . . . ?
C4 C3 C11 N2 179.50(19) . . . . ?
N1 C3 C11 N2 3.6(3) . . . . ?
C4 C3 C11 C7 -0.2(3) . . . . ?
N1 C3 C11 C7 -176.10(18) . . . . ?
C18 P1 C12 C17 82.3(2) . . . . ?
C1 P1 C12 C17 -27.9(2) . . . . ?
Ni1 P1 C12 C17 -140.17(17) . . . . ?
C18 P1 C12 C13 -97.47(19) . . . . ?
C1 P1 C12 C13 152.27(18) . . . . ?
Ni1 P1 C12 C13 40.0(2) . . . . ?
C17 C12 C13 C14 -0.4(3) . . . . ?
P1 C12 C13 C14 179.46(19) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C13 C12 C17 C16 0.0(3) . . . . ?
P1 C12 C17 C16 -179.82(19) . . . . ?
C12 P1 C18 C19 87.5(2) . . . . ?
C1 P1 C18 C19 -160.85(19) . . . . ?
Ni1 P1 C18 C19 -51.2(2) . . . . ?
C12 P1 C18 C23 -94.5(2) . . . . ?
C1 P1 C18 C23 17.1(2) . . . . ?
Ni1 P1 C18 C23 126.79(18) . . . . ?
C23 C18 C19 C20 0.7(4) . . . . ?
P1 C18 C19 C20 178.7(2) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C18 0.4(4) . . . . ?
C19 C18 C23 C22 -1.2(4) . . . . ?
P1 C18 C23 C22 -179.13(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N Cl1 0.86(3) 2.72(3) 3.546(2) 162(2) 3_666 yes
O1S H1OS Cl1 0.84 2.31 3.140(3) 168.3 . yes
O2S H2OS O1S 0.84 1.88 2.722(4) 175.2 . yes

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_d18135_a
_database_code_depnum_ccdc_archive 'CCDC 2129761'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H38 Cl3 N2 P2 Rh'
_chemical_formula_sum            'C42 H38 Cl3 N2 P2 Rh'
_chemical_formula_weight         841.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.0823(12)
_cell_length_b                   19.724(2)
_cell_length_c                   17.977(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.340(3)
_cell_angle_gamma                90
_cell_volume                     3897.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.14

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromater'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78494
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.540
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8994
_reflns_number_gt                5989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+3.7161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8994
_refine_ls_number_parameters     483
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.67758(2) 0.59265(2) 0.32165(2) 0.01587(6) Uani 1 1 d . . . . .
P1 P 0.84482(6) 0.60020(4) 0.26831(4) 0.01731(16) Uani 1 1 d . . . . .
P2 P 0.54873(7) 0.63127(4) 0.22551(4) 0.01918(17) Uani 1 1 d . . . . .
N1 N 0.7959(2) 0.56056(13) 0.41674(13) 0.0166(5) Uani 1 1 d . . . . .
H1N H 0.799(3) 0.5176(15) 0.4125(15) 0.018(8) Uiso 1 1 d . . . . .
N2 N 0.5528(2) 0.58221(11) 0.40115(13) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.9619(2) 0.56724(15) 0.34175(16) 0.0218(7) Uani 1 1 d . . . . .
H1A H 0.969285 0.517468 0.336850 0.026 Uiso 1 1 calc R U . . .
H1B H 1.041788 0.587980 0.336721 0.026 Uiso 1 1 calc R U . . .
C2 C 0.9233(2) 0.58498(15) 0.41752(16) 0.0221(6) Uani 1 1 d . . . . .
H2A H 0.977500 0.562617 0.458288 0.027 Uiso 1 1 calc R U . . .
H2B H 0.927471 0.634610 0.425680 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7406(3) 0.57321(14) 0.48398(15) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.8031(3) 0.57548(15) 0.55475(16) 0.0253(7) Uani 1 1 d . . . . .
H4A H 0.889316 0.571882 0.561586 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7398(3) 0.58317(17) 0.61751(17) 0.0328(8) Uani 1 1 d . . . . .
H5A H 0.784058 0.585008 0.666357 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6165(3) 0.58798(17) 0.60910(16) 0.0313(8) Uani 1 1 d . . . . .
H6A H 0.575303 0.592372 0.652071 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5492(3) 0.58649(15) 0.53699(16) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.4213(3) 0.59036(16) 0.52425(16) 0.0265(7) Uani 1 1 d . . . . .
H8A H 0.375547 0.594043 0.565307 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3639(3) 0.58880(16) 0.45307(17) 0.0259(7) Uani 1 1 d . . . . .
H9A H 0.277584 0.589851 0.444018 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4322(3) 0.58563(15) 0.39306(16) 0.0223(6) Uani 1 1 d . . . . .
H10A H 0.390000 0.585940 0.343626 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6128(3) 0.58077(13) 0.47375(15) 0.0180(6) Uani 1 1 d . . . . .
C21 C 0.9026(3) 0.68466(15) 0.25143(16) 0.0221(7) Uani 1 1 d . . . . .
C22 C 1.0043(3) 0.69590(18) 0.2151(2) 0.0409(9) Uani 1 1 d . . . . .
H22A H 1.046985 0.658491 0.197760 0.049 Uiso 1 1 calc R U . . .
C23 C 1.0439(4) 0.7616(2) 0.2040(2) 0.0512(11) Uani 1 1 d . . . . .
H23A H 1.111713 0.768893 0.177574 0.061 Uiso 1 1 calc R U . . .
C24 C 0.9862(4) 0.81530(19) 0.2308(2) 0.0484(10) Uani 1 1 d . . . . .
H24A H 1.013013 0.860110 0.222576 0.058 Uiso 1 1 calc R U . . .
C25 C 0.8898(4) 0.80490(17) 0.2696(2) 0.0441(10) Uani 1 1 d . . . . .
H25A H 0.851910 0.842498 0.290194 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8467(3) 0.74007(15) 0.27927(18) 0.0301(8) Uani 1 1 d . . . . .
H26A H 0.778099 0.733610 0.305234 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8636(2) 0.54940(14) 0.18581(16) 0.0187(6) Uani 1 1 d . . . . .
C32 C 0.8602(3) 0.47918(16) 0.19352(17) 0.0287(7) Uani 1 1 d . . . . .
H32A H 0.853449 0.459862 0.241226 0.034 Uiso 1 1 calc R U . . .
C33 C 0.8665(3) 0.43734(17) 0.13252(19) 0.0373(9) Uani 1 1 d . . . . .
H33A H 0.865076 0.389521 0.138654 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8750(3) 0.46465(18) 0.06276(19) 0.0380(9) Uani 1 1 d . . . . .
H34A H 0.879499 0.435745 0.020926 0.046 Uiso 1 1 calc R U . . .
C35 C 0.8769(3) 0.53393(18) 0.05398(18) 0.0338(8) Uani 1 1 d . . . . .
H35A H 0.882247 0.552827 0.005908 0.041 Uiso 1 1 calc R U . . .
C36 C 0.8710(3) 0.57655(16) 0.11536(16) 0.0259(7) Uani 1 1 d . . . . .
H36A H 0.872168 0.624337 0.108879 0.031 Uiso 1 1 calc R U . . .
C41 C 0.4787(3) 0.71272(15) 0.24519(17) 0.0234(7) Uani 1 1 d . . . . .
C42 C 0.4914(3) 0.73703(15) 0.31824(18) 0.0273(7) Uani 1 1 d . . . . .
H42A H 0.537448 0.711850 0.357025 0.033 Uiso 1 1 calc R U . . .
C43 C 0.4376(3) 0.79777(16) 0.3353(2) 0.0372(9) Uani 1 1 d . . . . .
H43A H 0.445893 0.813509 0.385654 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3727(3) 0.83482(17) 0.2797(2) 0.0448(10) Uani 1 1 d . . . . .
H44A H 0.335632 0.876164 0.291735 0.054 Uiso 1 1 calc R U . . .
C45 C 0.3605(3) 0.81285(18) 0.2067(2) 0.0414(10) Uani 1 1 d . . . . .
H45A H 0.316324 0.839326 0.168325 0.050 Uiso 1 1 calc R U . . .
C46 C 0.4128(3) 0.75188(17) 0.1889(2) 0.0326(8) Uani 1 1 d . . . . .
H46A H 0.403874 0.736685 0.138343 0.039 Uiso 1 1 calc R U . . .
C51 C 0.4206(3) 0.57259(15) 0.20160(15) 0.0204(7) Uani 1 1 d . . . . .
C52 C 0.3030(3) 0.59286(17) 0.17358(17) 0.0294(7) Uani 1 1 d . . . . .
H52A H 0.284550 0.639765 0.167944 0.035 Uiso 1 1 calc R U . . .
C53 C 0.2126(3) 0.54505(18) 0.15386(19) 0.0365(9) Uani 1 1 d . . . . .
H53A H 0.132491 0.559383 0.135383 0.044 Uiso 1 1 calc R U . . .
C54 C 0.2386(3) 0.47703(18) 0.16098(18) 0.0334(8) Uani 1 1 d . . . . .
H54A H 0.176886 0.444418 0.146643 0.040 Uiso 1 1 calc R U . . .
C55 C 0.3543(3) 0.45621(17) 0.18897(17) 0.0314(8) Uani 1 1 d . . . . .
H55A H 0.372114 0.409234 0.194454 0.038 Uiso 1 1 calc R U . . .
C56 C 0.4440(3) 0.50355(15) 0.20897(17) 0.0265(7) Uani 1 1 d . . . . .
H56A H 0.523396 0.488680 0.228183 0.032 Uiso 1 1 calc R U . . .
C61 C 0.5933(3) 0.64836(16) 0.13183(16) 0.0242(7) Uani 1 1 d . . . . .
C62 C 0.6507(3) 0.70904(17) 0.11844(18) 0.0295(8) Uani 1 1 d . . . . .
H62A H 0.665992 0.741467 0.157587 0.035 Uiso 1 1 calc R U . . .
C63 C 0.6861(3) 0.72291(19) 0.04851(19) 0.0384(9) Uani 1 1 d . . . . .
H63A H 0.724750 0.764659 0.039855 0.046 Uiso 1 1 calc R U . . .
C64 C 0.6647(3) 0.6756(2) -0.00825(19) 0.0457(10) Uani 1 1 d . . . . .
H64A H 0.689077 0.684611 -0.056061 0.055 Uiso 1 1 calc R U . . .
C65 C 0.6080(3) 0.6150(2) 0.00440(19) 0.0452(10) Uani 1 1 d . . . . .
H65A H 0.593195 0.582670 -0.034858 0.054 Uiso 1 1 calc R U . . .
C66 C 0.5724(3) 0.60115(18) 0.07425(17) 0.0338(8) Uani 1 1 d . . . . .
H66A H 0.533732 0.559349 0.082618 0.041 Uiso 1 1 calc R U . . .
Cl1 Cl 0.86405(6) 0.40748(4) 0.40996(4) 0.02464(16) Uani 1 1 d . . . . .
Cl2 Cl 0.98472(14) 0.78434(8) 0.48725(10) 0.0631(4) Uani 0.855(2) 1 d D U P A 1
Cl3 Cl 1.24877(13) 0.78602(8) 0.49572(8) 0.0764(5) Uani 0.855(2) 1 d D U P A 1
C1S C 1.1146(4) 0.7400(3) 0.4689(3) 0.0538(14) Uani 0.855(2) 1 d D U P A 1
H1SA H 1.108019 0.729826 0.414552 0.065 Uiso 0.855(2) 1 calc R U P A 1
H1SB H 1.118802 0.696310 0.496227 0.065 Uiso 0.855(2) 1 calc R U P A 1
Cl2A Cl 1.0522(16) 0.7977(7) 0.5209(8) 0.120(4) Uani 0.145(2) 1 d D U P A 2
Cl3A Cl 1.1576(7) 0.7336(3) 0.3995(4) 0.055(2) Uani 0.145(2) 1 d D U P A 2
C1SA C 1.158(3) 0.7388(19) 0.4968(8) 0.071(4) Uani 0.145(2) 1 d D U P A 2
H1SC H 1.139007 0.693656 0.516436 0.086 Uiso 0.145(2) 1 calc R U P A 2
H1SD H 1.240267 0.751909 0.520508 0.086 Uiso 0.145(2) 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
Rh1 N1 2.114(2) . ?
Rh1 N2 2.122(2) . ?
Rh1 P1 2.1979(8) . ?
Rh1 P2 2.2306(8) . ?
P1 C31 1.824(3) . ?
P1 C21 1.824(3) . ?
P1 C1 1.847(3) . ?
P2 C41 1.838(3) . ?
P2 C51 1.840(3) . ?
P2 C61 1.846(3) . ?
N1 C3 1.445(3) . ?
N1 C2 1.490(4) . ?
N1 H1N 0.85(3) . ?
N2 C10 1.327(3) . ?
N2 C11 1.387(3) . ?
C1 C2 1.520(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.369(4) . ?
C3 C11 1.412(4) . ?
C4 C5 1.411(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.359(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.411(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(4) . ?
C7 C11 1.417(4) . ?
C8 C9 1.354(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C21 C26 1.382(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.390(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.357(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.364(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.387(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.381(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.376(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.395(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C42 1.388(4) . ?
C41 C46 1.402(4) . ?
C42 C43 1.390(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.366(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.373(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.390(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.389(4) . ?
C51 C52 1.395(4) . ?
C52 C53 1.389(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.375(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.379(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.378(4) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C66 1.390(4) . ?
C61 C62 1.391(4) . ?
C62 C63 1.391(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.381(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.382(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.391(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
Cl2 C1S 1.752(5) . ?
Cl3 C1S 1.757(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl2A C1SA 1.744(11) . ?
Cl3A C1SA 1.752(11) . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N2 79.44(9) . . ?
N1 Rh1 P1 84.40(7) . . ?
N2 Rh1 P1 163.51(6) . . ?
N1 Rh1 P2 176.62(7) . . ?
N2 Rh1 P2 98.47(6) . . ?
P1 Rh1 P2 97.52(3) . . ?
C31 P1 C21 106.71(13) . . ?
C31 P1 C1 104.20(13) . . ?
C21 P1 C1 102.17(14) . . ?
C31 P1 Rh1 120.51(9) . . ?
C21 P1 Rh1 117.91(10) . . ?
C1 P1 Rh1 102.64(9) . . ?
C41 P2 C51 105.21(13) . . ?
C41 P2 C61 100.66(14) . . ?
C51 P2 C61 100.98(13) . . ?
C41 P2 Rh1 113.18(10) . . ?
C51 P2 Rh1 111.39(10) . . ?
C61 P2 Rh1 123.35(10) . . ?
C3 N1 C2 116.1(2) . . ?
C3 N1 Rh1 109.80(17) . . ?
C2 N1 Rh1 113.57(17) . . ?
C3 N1 H1N 106(2) . . ?
C2 N1 H1N 106(2) . . ?
Rh1 N1 H1N 104.6(19) . . ?
C10 N2 C11 117.3(2) . . ?
C10 N2 Rh1 130.91(19) . . ?
C11 N2 Rh1 111.11(17) . . ?
C2 C1 P1 107.89(19) . . ?
C2 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C1 107.0(2) . . ?
N1 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
N1 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C11 119.8(3) . . ?
C4 C3 N1 124.3(3) . . ?
C11 C3 N1 115.8(2) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C6 123.4(3) . . ?
C8 C7 C11 117.9(3) . . ?
C6 C7 C11 118.7(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 123.7(3) . . ?
N2 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
N2 C11 C3 118.5(2) . . ?
N2 C11 C7 121.7(3) . . ?
C3 C11 C7 119.8(3) . . ?
C26 C21 C22 118.2(3) . . ?
C26 C21 P1 118.6(2) . . ?
C22 C21 P1 123.1(2) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C21 C26 C25 120.5(3) . . ?
C21 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 P1 123.8(2) . . ?
C32 C31 P1 117.3(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C31 C36 C35 120.2(3) . . ?
C31 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C42 C41 C46 118.2(3) . . ?
C42 C41 P2 119.3(2) . . ?
C46 C41 P2 122.4(3) . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 120.3(3) . . ?
C45 C46 H46A 119.9 . . ?
C41 C46 H46A 119.9 . . ?
C56 C51 C52 118.0(3) . . ?
C56 C51 P2 117.7(2) . . ?
C52 C51 P2 124.2(2) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52A 119.7 . . ?
C51 C52 H52A 119.7 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C53 C54 C55 119.9(3) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 C51 121.3(3) . . ?
C55 C56 H56A 119.3 . . ?
C51 C56 H56A 119.3 . . ?
C66 C61 C62 119.0(3) . . ?
C66 C61 P2 121.2(2) . . ?
C62 C61 P2 119.8(2) . . ?
C61 C62 C63 120.9(3) . . ?
C61 C62 H62A 119.5 . . ?
C63 C62 H62A 119.5 . . ?
C64 C63 C62 119.5(3) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C63 C64 C65 120.1(3) . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
C61 C66 C65 120.1(3) . . ?
C61 C66 H66A 120.0 . . ?
C65 C66 H66A 120.0 . . ?
Cl2 C1S Cl3 112.1(3) . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl3 C1S H1SA 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
Cl3 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
Cl2A C1SA Cl3A 111.8(10) . . ?
Cl2A C1SA H1SC 109.3 . . ?
Cl3A C1SA H1SC 109.3 . . ?
Cl2A C1SA H1SD 109.3 . . ?
Cl3A C1SA H1SD 109.3 . . ?
H1SC C1SA H1SD 107.9 . . ?

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
C31 P1 C1 C2 -157.9(2) . . . . ?
C21 P1 C1 C2 91.2(2) . . . . ?
Rh1 P1 C1 C2 -31.5(2) . . . . ?
C3 N1 C2 C1 -179.3(2) . . . . ?
Rh1 N1 C2 C1 -50.6(3) . . . . ?
P1 C1 C2 N1 52.0(3) . . . . ?
C2 N1 C3 C4 -31.4(4) . . . . ?
Rh1 N1 C3 C4 -161.8(2) . . . . ?
C2 N1 C3 C11 151.2(2) . . . . ?
Rh1 N1 C3 C11 20.7(3) . . . . ?
C11 C3 C4 C5 2.1(4) . . . . ?
N1 C3 C4 C5 -175.3(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C5 C6 C7 C11 -0.8(5) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C11 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C10 -2.1(5) . . . . ?
C11 N2 C10 C9 1.0(4) . . . . ?
Rh1 N2 C10 C9 -168.9(2) . . . . ?
C8 C9 C10 N2 1.8(5) . . . . ?
C10 N2 C11 C3 176.4(3) . . . . ?
Rh1 N2 C11 C3 -11.8(3) . . . . ?
C10 N2 C11 C7 -3.4(4) . . . . ?
Rh1 N2 C11 C7 168.4(2) . . . . ?
C4 C3 C11 N2 176.3(3) . . . . ?
N1 C3 C11 N2 -6.2(4) . . . . ?
C4 C3 C11 C7 -3.9(4) . . . . ?
N1 C3 C11 C7 173.7(2) . . . . ?
C8 C7 C11 N2 3.1(4) . . . . ?
C6 C7 C11 N2 -176.9(3) . . . . ?
C8 C7 C11 C3 -176.7(3) . . . . ?
C6 C7 C11 C3 3.2(4) . . . . ?
C31 P1 C21 C26 145.7(2) . . . . ?
C1 P1 C21 C26 -105.2(3) . . . . ?
Rh1 P1 C21 C26 6.3(3) . . . . ?
C31 P1 C21 C22 -37.7(3) . . . . ?
C1 P1 C21 C22 71.4(3) . . . . ?
Rh1 P1 C21 C22 -177.0(2) . . . . ?
C26 C21 C22 C23 -3.3(5) . . . . ?
P1 C21 C22 C23 -179.9(3) . . . . ?
C21 C22 C23 C24 2.3(6) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C23 C24 C25 C26 -2.8(6) . . . . ?
C22 C21 C26 C25 1.3(5) . . . . ?
P1 C21 C26 C25 178.1(3) . . . . ?
C24 C25 C26 C21 1.7(5) . . . . ?
C21 P1 C31 C36 -23.9(3) . . . . ?
C1 P1 C31 C36 -131.5(3) . . . . ?
Rh1 P1 C31 C36 114.2(2) . . . . ?
C21 P1 C31 C32 161.5(2) . . . . ?
C1 P1 C31 C32 53.9(3) . . . . ?
Rh1 P1 C31 C32 -60.4(3) . . . . ?
C36 C31 C32 C33 1.3(5) . . . . ?
P1 C31 C32 C33 176.2(3) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C32 C31 C36 C35 -1.0(4) . . . . ?
P1 C31 C36 C35 -175.5(2) . . . . ?
C34 C35 C36 C31 0.2(5) . . . . ?
C51 P2 C41 C42 110.3(2) . . . . ?
C61 P2 C41 C42 -145.1(2) . . . . ?
Rh1 P2 C41 C42 -11.5(3) . . . . ?
C51 P2 C41 C46 -70.0(3) . . . . ?
C61 P2 C41 C46 34.5(3) . . . . ?
Rh1 P2 C41 C46 168.1(2) . . . . ?
C46 C41 C42 C43 1.6(5) . . . . ?
P2 C41 C42 C43 -178.7(2) . . . . ?
C41 C42 C43 C44 -1.0(5) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
C43 C44 C45 C46 1.0(5) . . . . ?
C44 C45 C46 C41 -0.3(5) . . . . ?
C42 C41 C46 C45 -1.0(5) . . . . ?
P2 C41 C46 C45 179.4(2) . . . . ?
C41 P2 C51 C56 -158.4(2) . . . . ?
C61 P2 C51 C56 97.2(2) . . . . ?
Rh1 P2 C51 C56 -35.4(3) . . . . ?
C41 P2 C51 C52 24.4(3) . . . . ?
C61 P2 C51 C52 -79.9(3) . . . . ?
Rh1 P2 C51 C52 147.4(2) . . . . ?
C56 C51 C52 C53 0.0(5) . . . . ?
P2 C51 C52 C53 177.2(2) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
C52 C53 C54 C55 1.1(5) . . . . ?
C53 C54 C55 C56 -0.7(5) . . . . ?
C54 C55 C56 C51 0.0(5) . . . . ?
C52 C51 C56 C55 0.3(5) . . . . ?
P2 C51 C56 C55 -177.0(2) . . . . ?
C41 P2 C61 C66 -135.4(3) . . . . ?
C51 P2 C61 C66 -27.5(3) . . . . ?
Rh1 P2 C61 C66 97.4(3) . . . . ?
C41 P2 C61 C62 45.6(3) . . . . ?
C51 P2 C61 C62 153.6(2) . . . . ?
Rh1 P2 C61 C62 -81.5(3) . . . . ?
C66 C61 C62 C63 0.5(5) . . . . ?
P2 C61 C62 C63 179.5(2) . . . . ?
C61 C62 C63 C64 -0.5(5) . . . . ?
C62 C63 C64 C65 0.3(5) . . . . ?
C63 C64 C65 C66 -0.2(6) . . . . ?
C62 C61 C66 C65 -0.4(5) . . . . ?
P2 C61 C66 C65 -179.4(3) . . . . ?
C64 C65 C66 C61 0.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl1 0.85(3) 2.29(3) 3.118(3) 164(3) .

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_d18150_a
_database_code_depnum_ccdc_archive 'CCDC 2129762'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H32 Cl Co N2 P'
_chemical_formula_sum            'C23 H32 Cl Co N2 P'
_chemical_formula_weight         461.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.9916(9)
_cell_length_b                   9.4534(10)
_cell_length_c                   16.8751(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.836(9)
_cell_angle_gamma                90
_cell_volume                     1102.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3384
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      64.27

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             486
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    7.976
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4886
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18447
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.650
_diffrn_reflns_theta_max         67.207
_diffrn_reflns_theta_full        67.207
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3837
_reflns_number_gt                3059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1040P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.036(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3837
_refine_ls_number_parameters     254
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.7519(2) 0.39424(15) 0.67119(8) 0.0275(4) Uani 1 1 d . . . . .
Cl1 Cl 0.9694(3) 0.2646(2) 0.74722(14) 0.0336(5) Uani 1 1 d . . . . .
P1 P 0.6138(3) 0.4731(2) 0.76855(14) 0.0276(5) Uani 1 1 d . . . . .
N1 N 0.5566(11) 0.4857(9) 0.6048(5) 0.0302(17) Uani 1 1 d . . . . .
N2 N 0.8605(11) 0.3617(7) 0.5716(4) 0.0283(17) Uani 1 1 d . . . . .
C1 C 0.3757(14) 0.5285(11) 0.7163(6) 0.034(2) Uani 1 1 d . . . . .
H1A H 0.280492 0.451313 0.717545 0.041 Uiso 1 1 calc R U . . .
H1B H 0.329857 0.612361 0.743178 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3952(13) 0.5648(10) 0.6290(6) 0.033(2) Uani 1 1 d . . . . .
H2A H 0.273776 0.540355 0.593275 0.040 Uiso 1 1 calc R U . . .
H2B H 0.418049 0.667521 0.624109 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5791(14) 0.4938(9) 0.5267(6) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.4620(16) 0.5614(10) 0.4638(6) 0.036(2) Uani 1 1 d . . . . .
H4A H 0.348297 0.608840 0.473807 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5095(16) 0.5605(11) 0.3852(6) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.425098 0.605770 0.343318 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6723(17) 0.4968(11) 0.3680(7) 0.043(3) Uani 1 1 d . . . . .
H6A H 0.702233 0.499717 0.315027 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7971(15) 0.4261(9) 0.4292(6) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.9751(17) 0.3598(11) 0.4199(6) 0.043(3) Uani 1 1 d . . . . .
H8A H 1.017615 0.359571 0.369101 0.051 Uiso 1 1 calc R U . . .
C9 C 1.0854(17) 0.2962(11) 0.4846(7) 0.043(3) Uani 1 1 d . . . . .
H9A H 1.203452 0.250936 0.478317 0.052 Uiso 1 1 calc R U . . .
C10 C 1.0239(14) 0.2982(9) 0.5597(6) 0.033(2) Uani 1 1 d . . . . .
H10A H 1.101143 0.252808 0.603627 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7463(15) 0.4258(9) 0.5070(6) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.7305(13) 0.6299(10) 0.8174(6) 0.031(2) Uani 1 1 d . . . . .
H12A H 0.652687 0.661458 0.859214 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7360(17) 0.7517(11) 0.7582(7) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.801399 0.719599 0.713368 0.051 Uiso 1 1 calc R U . . .
H13B H 0.601884 0.778913 0.735665 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8418(16) 0.8803(11) 0.7977(7) 0.047(3) Uani 1 1 d . . . . .
H14A H 0.848348 0.954160 0.756665 0.056 Uiso 1 1 calc R U . . .
H14B H 0.767696 0.919126 0.838250 0.056 Uiso 1 1 calc R U . . .
C15 C 1.0420(18) 0.8455(11) 0.8373(8) 0.054(3) Uani 1 1 d . . . . .
H15A H 1.102845 0.930868 0.864168 0.065 Uiso 1 1 calc R U . . .
H15B H 1.120470 0.815443 0.796138 0.065 Uiso 1 1 calc R U . . .
C16 C 1.0395(16) 0.7271(12) 0.8990(8) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.972243 0.760365 0.943050 0.058 Uiso 1 1 calc R U . . .
H16B H 1.173964 0.702011 0.922212 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9358(14) 0.5959(11) 0.8596(7) 0.040(2) Uani 1 1 d . . . . .
H17A H 1.012167 0.556583 0.819986 0.048 Uiso 1 1 calc R U . . .
H17B H 0.928647 0.522951 0.901115 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5673(12) 0.3587(8) 0.8511(5) 0.0264(19) Uani 1 1 d . . . . .
H18A H 0.692036 0.349833 0.888731 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4169(13) 0.4212(9) 0.8997(5) 0.029(2) Uani 1 1 d . . . . .
H19A H 0.462929 0.514336 0.921646 0.034 Uiso 1 1 calc R U . . .
H19B H 0.293020 0.436058 0.863521 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3824(15) 0.3244(10) 0.9685(6) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.279772 0.365163 0.995964 0.040 Uiso 1 1 calc R U . . .
H20B H 0.502404 0.317802 1.007997 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3216(15) 0.1756(10) 0.9375(6) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.307235 0.113147 0.983303 0.041 Uiso 1 1 calc R U . . .
H21B H 0.194930 0.180708 0.902134 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4717(14) 0.1146(10) 0.8914(6) 0.030(2) Uani 1 1 d . . . . .
H22A H 0.427726 0.020517 0.870152 0.036 Uiso 1 1 calc R U . . .
H22B H 0.594658 0.101404 0.928417 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5080(15) 0.2094(9) 0.8219(6) 0.032(2) Uani 1 1 d . . . . .
H23A H 0.388940 0.214574 0.781786 0.038 Uiso 1 1 calc R U . . .
H23B H 0.611734 0.167620 0.795422 0.038 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
Co1 N1 1.843(8) . ?
Co1 N2 1.971(8) . ?
Co1 P1 2.162(3) . ?
Co1 Cl1 2.205(3) . ?
P1 C12 1.827(10) . ?
P1 C18 1.831(9) . ?
P1 C1 1.836(10) . ?
N1 C3 1.353(12) . ?
N1 C2 1.463(12) . ?
N2 C10 1.333(12) . ?
N2 C11 1.388(12) . ?
C1 C2 1.540(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.392(13) . ?
C3 C11 1.417(14) . ?
C4 C5 1.416(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.358(16) . ?
C5 H5A 0.9500 . ?
C6 C7 1.413(15) . ?
C6 H6A 0.9500 . ?
C7 C11 1.412(13) . ?
C7 C8 1.423(15) . ?
C8 C9 1.374(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.400(14) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C13 1.530(14) . ?
C12 C17 1.535(13) . ?
C12 H12A 1.0000 . ?
C13 C14 1.522(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.491(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.535(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.532(11) . ?
C18 C19 1.547(12) . ?
C18 H18A 1.0000 . ?
C19 C20 1.526(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.538(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.513(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 84.4(3) . . ?
N1 Co1 P1 85.7(2) . . ?
N2 Co1 P1 167.7(2) . . ?
N1 Co1 Cl1 174.1(3) . . ?
N2 Co1 Cl1 95.0(2) . . ?
P1 Co1 Cl1 95.63(10) . . ?
C12 P1 C18 104.7(4) . . ?
C12 P1 C1 107.1(5) . . ?
C18 P1 C1 106.3(4) . . ?
C12 P1 Co1 113.7(3) . . ?
C18 P1 Co1 121.8(3) . . ?
C1 P1 Co1 102.2(3) . . ?
C3 N1 C2 116.9(8) . . ?
C3 N1 Co1 115.6(6) . . ?
C2 N1 Co1 127.0(6) . . ?
C10 N2 C11 118.8(8) . . ?
C10 N2 Co1 130.6(7) . . ?
C11 N2 Co1 110.5(6) . . ?
C2 C1 P1 108.4(6) . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C1 109.8(7) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C4 128.7(9) . . ?
N1 C3 C11 115.2(8) . . ?
C4 C3 C11 116.0(9) . . ?
C3 C4 C5 121.1(10) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 121.8(10) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 119.9(10) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C11 C7 C6 117.7(9) . . ?
C11 C7 C8 116.8(9) . . ?
C6 C7 C8 125.4(9) . . ?
C9 C8 C7 119.9(10) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.0(10) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
N2 C10 C9 122.2(9) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 C7 122.3(9) . . ?
N2 C11 C3 114.2(8) . . ?
C7 C11 C3 123.5(9) . . ?
C13 C12 C17 110.2(8) . . ?
C13 C12 P1 111.7(7) . . ?
C17 C12 P1 111.2(7) . . ?
C13 C12 H12A 107.9 . . ?
C17 C12 H12A 107.9 . . ?
P1 C12 H12A 107.9 . . ?
C14 C13 C12 112.0(9) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 112.3(10) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.0(9) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 110.5(9) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C12 C17 C16 112.2(8) . . ?
C12 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C12 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C23 C18 C19 110.5(7) . . ?
C23 C18 P1 111.7(6) . . ?
C19 C18 P1 113.1(6) . . ?
C23 C18 H18A 107.1 . . ?
C19 C18 H18A 107.1 . . ?
P1 C18 H18A 107.1 . . ?
C20 C19 C18 112.0(7) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 110.9(8) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.3(8) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 112.4(8) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C18 111.2(7) . . ?
C22 C23 H23A 109.4 . . ?
C18 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C18 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?

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
N2 Co1 N1 C3 -2.8(7) . . . . ?
P1 Co1 N1 C3 170.0(7) . . . . ?
N2 Co1 N1 C2 -174.4(8) . . . . ?
P1 Co1 N1 C2 -1.6(7) . . . . ?
C12 P1 C1 C2 93.8(7) . . . . ?
C18 P1 C1 C2 -154.7(7) . . . . ?
Co1 P1 C1 C2 -26.0(7) . . . . ?
C3 N1 C2 C1 172.8(8) . . . . ?
Co1 N1 C2 C1 -15.7(12) . . . . ?
P1 C1 C2 N1 26.3(10) . . . . ?
C2 N1 C3 C4 -4.2(14) . . . . ?
Co1 N1 C3 C4 -176.7(8) . . . . ?
C2 N1 C3 C11 174.9(8) . . . . ?
Co1 N1 C3 C11 2.4(11) . . . . ?
N1 C3 C4 C5 179.2(10) . . . . ?
C11 C3 C4 C5 0.2(14) . . . . ?
C3 C4 C5 C6 -1.4(16) . . . . ?
C4 C5 C6 C7 1.5(16) . . . . ?
C5 C6 C7 C11 -0.4(15) . . . . ?
C5 C6 C7 C8 -177.5(10) . . . . ?
C11 C7 C8 C9 1.8(14) . . . . ?
C6 C7 C8 C9 179.0(10) . . . . ?
C7 C8 C9 C10 -0.8(15) . . . . ?
C11 N2 C10 C9 1.1(13) . . . . ?
Co1 N2 C10 C9 -174.2(7) . . . . ?
C8 C9 C10 N2 -0.7(15) . . . . ?
C10 N2 C11 C7 0.0(13) . . . . ?
Co1 N2 C11 C7 176.2(7) . . . . ?
C10 N2 C11 C3 -178.2(8) . . . . ?
Co1 N2 C11 C3 -2.0(9) . . . . ?
C6 C7 C11 N2 -178.8(8) . . . . ?
C8 C7 C11 N2 -1.4(13) . . . . ?
C6 C7 C11 C3 -0.8(14) . . . . ?
C8 C7 C11 C3 176.6(9) . . . . ?
N1 C3 C11 N2 -0.1(12) . . . . ?
C4 C3 C11 N2 179.1(8) . . . . ?
N1 C3 C11 C7 -178.2(9) . . . . ?
C4 C3 C11 C7 0.9(14) . . . . ?
C18 P1 C12 C13 -166.3(7) . . . . ?
C1 P1 C12 C13 -53.7(8) . . . . ?
Co1 P1 C12 C13 58.5(7) . . . . ?
C18 P1 C12 C17 70.2(7) . . . . ?
C1 P1 C12 C17 -177.2(7) . . . . ?
Co1 P1 C12 C17 -65.1(7) . . . . ?
C17 C12 C13 C14 -53.1(12) . . . . ?
P1 C12 C13 C14 -177.2(7) . . . . ?
C12 C13 C14 C15 55.6(12) . . . . ?
C13 C14 C15 C16 -56.5(12) . . . . ?
C14 C15 C16 C17 56.0(13) . . . . ?
C13 C12 C17 C16 53.8(12) . . . . ?
P1 C12 C17 C16 178.2(8) . . . . ?
C15 C16 C17 C12 -55.4(13) . . . . ?
C12 P1 C18 C23 -168.2(7) . . . . ?
C1 P1 C18 C23 78.7(7) . . . . ?
Co1 P1 C18 C23 -37.5(7) . . . . ?
C12 P1 C18 C19 66.4(7) . . . . ?
C1 P1 C18 C19 -46.8(7) . . . . ?
Co1 P1 C18 C19 -162.9(5) . . . . ?
C23 C18 C19 C20 54.5(10) . . . . ?
P1 C18 C19 C20 -179.5(6) . . . . ?
C18 C19 C20 C21 -55.7(11) . . . . ?
C19 C20 C21 C22 56.1(11) . . . . ?
C20 C21 C22 C23 -56.6(11) . . . . ?
C21 C22 C23 C18 56.1(11) . . . . ?
C19 C18 C23 C22 -53.7(10) . . . . ?
P1 C18 C23 C22 179.4(7) . . . . ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_d18191_a
_database_code_depnum_ccdc_archive 'CCDC 2129766'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Fe N4 P2'
_chemical_formula_sum            'C46 H40 Fe N4 P2'
_chemical_formula_weight         766.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.3954(9)
_cell_length_b                   10.9104(4)
_cell_length_c                   19.8924(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.720(2)
_cell_angle_gamma                90
_cell_volume                     3682.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6263
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.15

_exptl_crystal_description       Shard
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.537
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47540
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8505
_reflns_number_gt                5092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       APEX3
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8505
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26192(2) 0.62939(3) 0.78212(2) 0.01679(10) Uani 1 1 d . . . . .
P1 P 0.15372(4) 0.62137(6) 0.68320(4) 0.01880(16) Uani 1 1 d . . . . .
P2 P 0.33423(4) 0.52782(6) 0.73346(4) 0.01856(17) Uani 1 1 d . . . . .
N1 N 0.26749(13) 0.79691(18) 0.74752(11) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.35725(12) 0.68748(18) 0.86504(11) 0.0183(5) Uani 1 1 d . . . . .
N3 N 0.26204(12) 0.47052(18) 0.82898(11) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.20146(12) 0.67758(18) 0.84183(11) 0.0190(5) Uani 1 1 d . . . . .
C1 C 0.16660(17) 0.7486(2) 0.62880(14) 0.0252(7) Uani 1 1 d . . . . .
H1A H 0.196252 0.720667 0.599361 0.030 Uiso 1 1 calc R U . . .
H1B H 0.114566 0.779281 0.595238 0.030 Uiso 1 1 calc R U . . .
C2 C 0.21206(17) 0.8510(2) 0.68083(14) 0.0272(7) Uani 1 1 d . . . . .
H2A H 0.240711 0.901367 0.657639 0.033 Uiso 1 1 calc R U . . .
H2B H 0.174848 0.904861 0.691968 0.033 Uiso 1 1 calc R U . . .
C3 C 0.32546(16) 0.8681(2) 0.79309(14) 0.0210(6) Uani 1 1 d . . . . .
C4 C 0.34275(18) 0.9910(2) 0.78510(16) 0.0302(7) Uani 1 1 d . . . . .
H4A H 0.307818 1.038100 0.745685 0.036 Uiso 1 1 calc R U . . .
C5 C 0.41135(19) 1.0443(3) 0.83510(16) 0.0355(8) Uani 1 1 d . . . . .
H5A H 0.422563 1.126799 0.827290 0.043 Uiso 1 1 calc R U . . .
C6 C 0.46347(18) 0.9842(2) 0.89486(16) 0.0329(8) Uani 1 1 d . . . . .
H6A H 0.510122 1.023556 0.926726 0.039 Uiso 1 1 calc R U . . .
C7 C 0.44623(16) 0.8627(2) 0.90791(14) 0.0240(6) Uani 1 1 d . . . . .
C8 C 0.49411(17) 0.7913(3) 0.96771(15) 0.0292(7) Uani 1 1 d . . . . .
H8A H 0.541576 0.824280 1.002393 0.035 Uiso 1 1 calc R U . . .
C9 C 0.47191(16) 0.6749(2) 0.97543(15) 0.0257(7) Uani 1 1 d . . . . .
H9A H 0.503352 0.627329 1.016328 0.031 Uiso 1 1 calc R U . . .
C10 C 0.40328(15) 0.6250(2) 0.92369(14) 0.0206(6) Uani 1 1 d . . . . .
H10A H 0.388829 0.543696 0.930438 0.025 Uiso 1 1 calc R U . . .
C11 C 0.37751(15) 0.8059(2) 0.85777(14) 0.0185(6) Uani 1 1 d . . . . .
C12 C 0.31362(16) 0.3677(2) 0.74871(14) 0.0212(6) Uani 1 1 d . . . . .
H12A H 0.264819 0.339503 0.708822 0.025 Uiso 1 1 calc R U . . .
H12B H 0.357637 0.314346 0.749955 0.025 Uiso 1 1 calc R U . . .
C13 C 0.30398(16) 0.3617(2) 0.82108(15) 0.0232(6) Uani 1 1 d . . . . .
H13A H 0.274023 0.287242 0.822851 0.028 Uiso 1 1 calc R U . . .
H13B H 0.356383 0.357521 0.861564 0.028 Uiso 1 1 calc R U . . .
C14 C 0.23633(15) 0.4747(2) 0.88338(14) 0.0188(6) Uani 1 1 d . . . . .
C15 C 0.24249(16) 0.3841(2) 0.93591(15) 0.0250(7) Uani 1 1 d . . . . .
H15A H 0.271988 0.311621 0.938113 0.030 Uiso 1 1 calc R U . . .
C16 C 0.20558(17) 0.4004(3) 0.98440(15) 0.0291(7) Uani 1 1 d . . . . .
H16A H 0.209885 0.337293 1.018646 0.035 Uiso 1 1 calc R U . . .
C17 C 0.16281(17) 0.5044(2) 0.98508(15) 0.0285(7) Uani 1 1 d . . . . .
H17A H 0.136469 0.510834 1.017661 0.034 Uiso 1 1 calc R U . . .
C18 C 0.15903(16) 0.6010(2) 0.93630(15) 0.0245(7) Uani 1 1 d . . . . .
C19 C 0.11739(17) 0.7125(3) 0.93117(15) 0.0284(7) Uani 1 1 d . . . . .
H19A H 0.087168 0.724726 0.960011 0.034 Uiso 1 1 calc R U . . .
C20 C 0.12100(17) 0.8023(3) 0.88437(15) 0.0278(7) Uani 1 1 d . . . . .
H20A H 0.093533 0.877304 0.880911 0.033 Uiso 1 1 calc R U . . .
C21 C 0.16503(16) 0.7834(2) 0.84191(14) 0.0226(6) Uani 1 1 d . . . . .
H21A H 0.169303 0.848371 0.811836 0.027 Uiso 1 1 calc R U . . .
C22 C 0.19821(15) 0.5869(2) 0.88822(14) 0.0196(6) Uani 1 1 d . . . . .
C31 C 0.06104(16) 0.6539(2) 0.69356(14) 0.0235(7) Uani 1 1 d . . . . .
C32 C 0.03298(18) 0.5694(3) 0.73093(16) 0.0308(7) Uani 1 1 d . . . . .
H32A H 0.063543 0.498910 0.752191 0.037 Uiso 1 1 calc R U . . .
C33 C -0.0383(2) 0.5870(3) 0.73728(19) 0.0443(9) Uani 1 1 d . . . . .
H33A H -0.056726 0.528283 0.762296 0.053 Uiso 1 1 calc R U . . .
C34 C -0.0833(2) 0.6899(4) 0.70737(19) 0.0509(10) Uani 1 1 d . . . . .
H34A H -0.133035 0.700934 0.710687 0.061 Uiso 1 1 calc R U . . .
C35 C -0.0552(2) 0.7764(3) 0.67266(18) 0.0479(10) Uani 1 1 d . . . . .
H35A H -0.084929 0.848392 0.653291 0.058 Uiso 1 1 calc R U . . .
C36 C 0.01587(18) 0.7582(3) 0.66611(15) 0.0324(8) Uani 1 1 d . . . . .
H36A H 0.034514 0.818562 0.642227 0.039 Uiso 1 1 calc R U . . .
C41 C 0.12254(15) 0.4914(2) 0.61995(14) 0.0195(6) Uani 1 1 d . . . . .
C42 C 0.11229(17) 0.3780(2) 0.64719(16) 0.0281(7) Uani 1 1 d . . . . .
H42A H 0.121981 0.369997 0.697478 0.034 Uiso 1 1 calc R U . . .
C43 C 0.08816(18) 0.2768(3) 0.60196(17) 0.0325(8) Uani 1 1 d . . . . .
H43A H 0.080699 0.200157 0.621054 0.039 Uiso 1 1 calc R U . . .
C44 C 0.07497(17) 0.2877(3) 0.52891(16) 0.0322(8) Uani 1 1 d . . . . .
H44A H 0.058518 0.218461 0.497684 0.039 Uiso 1 1 calc R U . . .
C45 C 0.08563(17) 0.3979(3) 0.50180(16) 0.0316(7) Uani 1 1 d . . . . .
H45A H 0.076646 0.405002 0.451617 0.038 Uiso 1 1 calc R U . . .
C46 C 0.10946(17) 0.5001(2) 0.54669(15) 0.0259(7) Uani 1 1 d . . . . .
H46A H 0.116828 0.576274 0.527073 0.031 Uiso 1 1 calc R U . . .
C51 C 0.44121(15) 0.5463(2) 0.78127(14) 0.0203(6) Uani 1 1 d . . . . .
C52 C 0.49136(17) 0.4522(3) 0.82029(15) 0.0300(7) Uani 1 1 d . . . . .
H52A H 0.471683 0.371331 0.818677 0.036 Uiso 1 1 calc R U . . .
C53 C 0.57028(18) 0.4777(3) 0.86153(17) 0.0382(8) Uani 1 1 d . . . . .
H53A H 0.604282 0.413765 0.888143 0.046 Uiso 1 1 calc R U . . .
C54 C 0.59958(19) 0.5942(3) 0.86419(17) 0.0391(8) Uani 1 1 d . . . . .
H54A H 0.653436 0.610855 0.892749 0.047 Uiso 1 1 calc R U . . .
C55 C 0.55039(18) 0.6869(3) 0.82518(15) 0.0323(7) Uani 1 1 d . . . . .
H55A H 0.570565 0.767498 0.826727 0.039 Uiso 1 1 calc R U . . .
C56 C 0.47240(17) 0.6634(2) 0.78411(15) 0.0247(7) Uani 1 1 d . . . . .
H56A H 0.439240 0.728017 0.757227 0.030 Uiso 1 1 calc R U . . .
C61 C 0.32337(15) 0.5342(2) 0.63765(14) 0.0204(6) Uani 1 1 d . . . . .
C62 C 0.33408(18) 0.6456(3) 0.60887(15) 0.0307(7) Uani 1 1 d . . . . .
H62A H 0.346637 0.716515 0.638937 0.037 Uiso 1 1 calc R U . . .
C63 C 0.32679(18) 0.6550(3) 0.53742(16) 0.0339(8) Uani 1 1 d . . . . .
H63A H 0.334655 0.731961 0.518881 0.041 Uiso 1 1 calc R U . . .
C64 C 0.30819(17) 0.5536(3) 0.49283(16) 0.0336(7) Uani 1 1 d . . . . .
H64A H 0.303703 0.559701 0.443742 0.040 Uiso 1 1 calc R U . . .
C65 C 0.29619(18) 0.4433(3) 0.52044(16) 0.0350(8) Uani 1 1 d . . . . .
H65A H 0.282517 0.373122 0.489821 0.042 Uiso 1 1 calc R U . . .
C66 C 0.30375(17) 0.4332(2) 0.59214(15) 0.0257(7) Uani 1 1 d . . . . .
H66A H 0.295412 0.356141 0.610280 0.031 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 N3 1.968(2) . ?
Fe1 N1 1.970(2) . ?
Fe1 N4 1.986(2) . ?
Fe1 N2 1.991(2) . ?
Fe1 P1 2.1945(7) . ?
Fe1 P2 2.2202(8) . ?
P1 C31 1.829(3) . ?
P1 C1 1.831(3) . ?
P1 C41 1.835(3) . ?
P2 C51 1.836(3) . ?
P2 C12 1.837(3) . ?
P2 C61 1.839(3) . ?
N1 C3 1.347(3) . ?
N1 C2 1.450(3) . ?
N2 C10 1.334(3) . ?
N2 C11 1.368(3) . ?
N3 C14 1.339(3) . ?
N3 C13 1.457(3) . ?
N4 C21 1.336(3) . ?
N4 C22 1.370(3) . ?
C1 C2 1.533(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.402(4) . ?
C3 C11 1.443(4) . ?
C4 C5 1.396(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.372(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.410(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.410(4) . ?
C7 C11 1.415(3) . ?
C8 C9 1.361(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C13 1.518(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.411(4) . ?
C14 C22 1.432(4) . ?
C15 C16 1.389(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.416(4) . ?
C17 H17A 0.9500 . ?
C18 C22 1.411(4) . ?
C18 C19 1.420(4) . ?
C19 C20 1.371(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.393(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C31 C36 1.391(4) . ?
C31 C32 1.402(4) . ?
C32 C33 1.379(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.385(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.386(4) . ?
C41 C42 1.392(4) . ?
C42 C43 1.385(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.363(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.389(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.393(4) . ?
C51 C52 1.398(4) . ?
C52 C53 1.392(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.374(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.379(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.373(4) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C66 1.383(4) . ?
C61 C62 1.390(4) . ?
C62 C63 1.379(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.376(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.376(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.383(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N1 172.89(9) . . ?
N3 Fe1 N4 81.28(9) . . ?
N1 Fe1 N4 94.59(9) . . ?
N3 Fe1 N2 92.78(8) . . ?
N1 Fe1 N2 81.15(9) . . ?
N4 Fe1 N2 86.43(9) . . ?
N3 Fe1 P1 102.97(6) . . ?
N1 Fe1 P1 82.83(6) . . ?
N4 Fe1 P1 91.34(6) . . ?
N2 Fe1 P1 163.59(6) . . ?
N3 Fe1 P2 82.85(7) . . ?
N1 Fe1 P2 100.95(7) . . ?
N4 Fe1 P2 163.97(6) . . ?
N2 Fe1 P2 92.05(7) . . ?
P1 Fe1 P2 94.46(3) . . ?
C31 P1 C1 104.97(13) . . ?
C31 P1 C41 99.74(12) . . ?
C1 P1 C41 104.97(12) . . ?
C31 P1 Fe1 116.95(9) . . ?
C1 P1 Fe1 102.72(9) . . ?
C41 P1 Fe1 125.50(9) . . ?
C51 P2 C12 105.49(12) . . ?
C51 P2 C61 101.44(12) . . ?
C12 P2 C61 105.10(12) . . ?
C51 P2 Fe1 114.96(9) . . ?
C12 P2 Fe1 101.88(9) . . ?
C61 P2 Fe1 126.10(9) . . ?
C3 N1 C2 118.4(2) . . ?
C3 N1 Fe1 115.74(17) . . ?
C2 N1 Fe1 125.76(17) . . ?
C10 N2 C11 117.9(2) . . ?
C10 N2 Fe1 128.33(18) . . ?
C11 N2 Fe1 113.70(16) . . ?
C14 N3 C13 118.8(2) . . ?
C14 N3 Fe1 114.62(17) . . ?
C13 N3 Fe1 124.79(18) . . ?
C21 N4 C22 118.1(2) . . ?
C21 N4 Fe1 128.82(19) . . ?
C22 N4 Fe1 113.08(17) . . ?
C2 C1 P1 108.35(18) . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C1 109.2(2) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 129.1(2) . . ?
N1 C3 C11 114.1(2) . . ?
C4 C3 C11 116.7(2) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
C8 C7 C6 124.3(3) . . ?
C8 C7 C11 116.7(2) . . ?
C6 C7 C11 119.0(2) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
N2 C10 C9 122.2(2) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 C7 123.0(2) . . ?
N2 C11 C3 115.1(2) . . ?
C7 C11 C3 121.8(2) . . ?
C13 C12 P2 107.75(17) . . ?
C13 C12 H12A 110.2 . . ?
P2 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
P2 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N3 C13 C12 109.1(2) . . ?
N3 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N3 C14 C15 128.5(2) . . ?
N3 C14 C22 114.7(2) . . ?
C15 C14 C22 116.8(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 123.0(3) . . ?
C17 C16 H16A 118.5 . . ?
C15 C16 H16A 118.5 . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C22 C18 C17 118.7(3) . . ?
C22 C18 C19 116.6(3) . . ?
C17 C18 C19 124.7(3) . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
N4 C21 C20 122.6(3) . . ?
N4 C21 H21A 118.7 . . ?
C20 C21 H21A 118.7 . . ?
N4 C22 C18 123.0(2) . . ?
N4 C22 C14 115.0(2) . . ?
C18 C22 C14 122.0(2) . . ?
C36 C31 C32 117.4(3) . . ?
C36 C31 P1 123.8(2) . . ?
C32 C31 P1 118.8(2) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 121.7(3) . . ?
C35 C36 H36A 119.1 . . ?
C31 C36 H36A 119.1 . . ?
C46 C41 C42 118.4(2) . . ?
C46 C41 P1 123.3(2) . . ?
C42 C41 P1 118.3(2) . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C41 C46 C45 120.3(3) . . ?
C41 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C56 C51 C52 118.5(2) . . ?
C56 C51 P2 117.64(19) . . ?
C52 C51 P2 123.5(2) . . ?
C53 C52 C51 119.7(3) . . ?
C53 C52 H52A 120.2 . . ?
C51 C52 H52A 120.2 . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C53 C54 C55 119.6(3) . . ?
C53 C54 H54A 120.2 . . ?
C55 C54 H54A 120.2 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C56 C51 121.0(3) . . ?
C55 C56 H56A 119.5 . . ?
C51 C56 H56A 119.5 . . ?
C66 C61 C62 118.1(3) . . ?
C66 C61 P2 123.0(2) . . ?
C62 C61 P2 119.0(2) . . ?
C63 C62 C61 121.1(3) . . ?
C63 C62 H62A 119.4 . . ?
C61 C62 H62A 119.4 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C65 C64 C63 119.0(3) . . ?
C65 C64 H64A 120.5 . . ?
C63 C64 H64A 120.5 . . ?
C64 C65 C66 120.9(3) . . ?
C64 C65 H65A 119.5 . . ?
C66 C65 H65A 119.5 . . ?
C61 C66 C65 120.5(3) . . ?
C61 C66 H66A 119.7 . . ?
C65 C66 H66A 119.7 . . ?

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
C31 P1 C1 C2 89.4(2) . . . . ?
C41 P1 C1 C2 -166.0(2) . . . . ?
Fe1 P1 C1 C2 -33.4(2) . . . . ?
C3 N1 C2 C1 164.8(3) . . . . ?
Fe1 N1 C2 C1 -19.9(3) . . . . ?
P1 C1 C2 N1 33.6(3) . . . . ?
C2 N1 C3 C4 -1.9(4) . . . . ?
Fe1 N1 C3 C4 -177.7(3) . . . . ?
C2 N1 C3 C11 -179.9(2) . . . . ?
Fe1 N1 C3 C11 4.3(3) . . . . ?
N1 C3 C4 C5 -172.6(3) . . . . ?
C11 C3 C4 C5 5.4(4) . . . . ?
C3 C4 C5 C6 -2.3(5) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C5 C6 C7 C8 -179.1(3) . . . . ?
C5 C6 C7 C11 2.2(4) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C11 C7 C8 C9 -1.5(4) . . . . ?
C7 C8 C9 C10 1.6(4) . . . . ?
C11 N2 C10 C9 -2.4(4) . . . . ?
Fe1 N2 C10 C9 175.3(2) . . . . ?
C8 C9 C10 N2 0.4(4) . . . . ?
C10 N2 C11 C7 2.5(4) . . . . ?
Fe1 N2 C11 C7 -175.6(2) . . . . ?
C10 N2 C11 C3 179.8(2) . . . . ?
Fe1 N2 C11 C3 1.7(3) . . . . ?
C8 C7 C11 N2 -0.6(4) . . . . ?
C6 C7 C11 N2 178.3(3) . . . . ?
C8 C7 C11 C3 -177.7(3) . . . . ?
C6 C7 C11 C3 1.1(4) . . . . ?
N1 C3 C11 N2 -3.9(3) . . . . ?
C4 C3 C11 N2 177.8(2) . . . . ?
N1 C3 C11 C7 173.4(3) . . . . ?
C4 C3 C11 C7 -4.9(4) . . . . ?
C51 P2 C12 C13 85.4(2) . . . . ?
C61 P2 C12 C13 -167.86(18) . . . . ?
Fe1 P2 C12 C13 -34.99(19) . . . . ?
C14 N3 C13 C12 169.6(2) . . . . ?
Fe1 N3 C13 C12 -26.4(3) . . . . ?
P2 C12 C13 N3 38.4(3) . . . . ?
C13 N3 C14 C15 -1.6(4) . . . . ?
Fe1 N3 C14 C15 -167.2(2) . . . . ?
C13 N3 C14 C22 178.0(2) . . . . ?
Fe1 N3 C14 C22 12.4(3) . . . . ?
N3 C14 C15 C16 -173.9(3) . . . . ?
C22 C14 C15 C16 6.5(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 -2.7(4) . . . . ?
C16 C17 C18 C22 0.8(4) . . . . ?
C16 C17 C18 C19 180.0(3) . . . . ?
C22 C18 C19 C20 -4.0(4) . . . . ?
C17 C18 C19 C20 176.8(3) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C22 N4 C21 C20 -3.3(4) . . . . ?
Fe1 N4 C21 C20 176.53(19) . . . . ?
C19 C20 C21 N4 3.5(4) . . . . ?
C21 N4 C22 C18 -0.7(4) . . . . ?
Fe1 N4 C22 C18 179.4(2) . . . . ?
C21 N4 C22 C14 178.0(2) . . . . ?
Fe1 N4 C22 C14 -1.9(3) . . . . ?
C17 C18 C22 N4 -176.4(2) . . . . ?
C19 C18 C22 N4 4.3(4) . . . . ?
C17 C18 C22 C14 4.9(4) . . . . ?
C19 C18 C22 C14 -174.3(2) . . . . ?
N3 C14 C22 N4 -6.9(3) . . . . ?
C15 C14 C22 N4 172.8(2) . . . . ?
N3 C14 C22 C18 171.9(2) . . . . ?
C15 C14 C22 C18 -8.5(4) . . . . ?
C1 P1 C31 C36 -2.1(3) . . . . ?
C41 P1 C31 C36 -110.6(2) . . . . ?
Fe1 P1 C31 C36 110.9(2) . . . . ?
C1 P1 C31 C32 177.6(2) . . . . ?
C41 P1 C31 C32 69.1(2) . . . . ?
Fe1 P1 C31 C32 -69.4(2) . . . . ?
C36 C31 C32 C33 2.7(4) . . . . ?
P1 C31 C32 C33 -177.0(2) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
C33 C34 C35 C36 1.9(5) . . . . ?
C34 C35 C36 C31 0.2(5) . . . . ?
C32 C31 C36 C35 -2.4(4) . . . . ?
P1 C31 C36 C35 177.3(2) . . . . ?
C31 P1 C41 C46 105.6(3) . . . . ?
C1 P1 C41 C46 -2.9(3) . . . . ?
Fe1 P1 C41 C46 -121.0(2) . . . . ?
C31 P1 C41 C42 -75.1(2) . . . . ?
C1 P1 C41 C42 176.4(2) . . . . ?
Fe1 P1 C41 C42 58.4(3) . . . . ?
C46 C41 C42 C43 -1.2(4) . . . . ?
P1 C41 C42 C43 179.4(2) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C42 C41 C46 C45 0.9(4) . . . . ?
P1 C41 C46 C45 -179.8(2) . . . . ?
C44 C45 C46 C41 -0.2(5) . . . . ?
C12 P2 C51 C56 -174.4(2) . . . . ?
C61 P2 C51 C56 76.2(2) . . . . ?
Fe1 P2 C51 C56 -63.0(2) . . . . ?
C12 P2 C51 C52 -0.5(3) . . . . ?
C61 P2 C51 C52 -109.9(2) . . . . ?
Fe1 P2 C51 C52 110.9(2) . . . . ?
C56 C51 C52 C53 0.9(4) . . . . ?
P2 C51 C52 C53 -172.9(2) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
C52 C53 C54 C55 -0.4(5) . . . . ?
C53 C54 C55 C56 0.3(5) . . . . ?
C54 C55 C56 C51 0.4(4) . . . . ?
C52 C51 C56 C55 -1.0(4) . . . . ?
P2 C51 C56 C55 173.2(2) . . . . ?
C51 P2 C61 C66 109.5(2) . . . . ?
C12 P2 C61 C66 -0.1(3) . . . . ?
Fe1 P2 C61 C66 -117.6(2) . . . . ?
C51 P2 C61 C62 -71.5(2) . . . . ?
C12 P2 C61 C62 178.9(2) . . . . ?
Fe1 P2 C61 C62 61.4(3) . . . . ?
C66 C61 C62 C63 -1.1(4) . . . . ?
P2 C61 C62 C63 179.8(2) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C62 C63 C64 C65 0.7(5) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C62 C61 C66 C65 0.8(4) . . . . ?
P2 C61 C66 C65 179.8(2) . . . . ?
C64 C65 C66 C61 0.2(5) . . . . ?

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_d2119_a
_database_code_depnum_ccdc_archive 'CCDC 2129763'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H35 N2 P2 Rh'
_chemical_formula_sum            'C41 H35 N2 P2 Rh'
_chemical_formula_weight         720.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   16.7058(8)
_cell_length_b                   17.8410(9)
_cell_length_c                   21.8589(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6515.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      63.93

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.417
_shelx_estimated_absorpt_T_min   0.194
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5072
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114227
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.1464
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.151
_diffrn_reflns_theta_max         65.893
_diffrn_reflns_theta_full        65.893
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5623
_reflns_number_gt                4533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       APEX3
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+5.9696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5623
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.37923(2) 0.59026(2) 0.72125(2) 0.02073(12) Uani 1 1 d . . . . .
P1 P 0.29446(5) 0.58242(5) 0.64490(4) 0.0227(2) Uani 1 1 d . . . . .
P2 P 0.44743(5) 0.69099(4) 0.68947(4) 0.0221(2) Uani 1 1 d . . . . .
N1 N 0.31990(15) 0.49799(15) 0.75249(13) 0.0233(6) Uani 1 1 d . . . . .
N2 N 0.43827(16) 0.57054(15) 0.80588(13) 0.0239(6) Uani 1 1 d . . . . .
C1 C 0.2172(2) 0.51816(19) 0.67551(16) 0.0266(8) Uani 1 1 d . . . . .
H1A H 0.177379 0.546737 0.699586 0.032 Uiso 1 1 calc R U . . .
H1B H 0.189059 0.492844 0.641442 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2583(2) 0.46021(19) 0.71611(16) 0.0280(8) Uani 1 1 d . . . . .
H2A H 0.218516 0.436346 0.743465 0.034 Uiso 1 1 calc R U . . .
H2B H 0.282981 0.420700 0.690520 0.034 Uiso 1 1 calc R U . . .
C3 C 0.34246(19) 0.47052(18) 0.80692(16) 0.0237(7) Uani 1 1 d . . . . .
C4 C 0.3086(2) 0.41029(18) 0.83966(16) 0.0274(8) Uani 1 1 d . . . . .
H4A H 0.264770 0.383513 0.822733 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3390(2) 0.38957(19) 0.89677(17) 0.0293(8) Uani 1 1 d . . . . .
H5A H 0.313167 0.350155 0.918316 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4040(2) 0.4231(2) 0.92326(17) 0.0309(8) Uani 1 1 d . . . . .
H6A H 0.424672 0.405299 0.961034 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4399(2) 0.48518(19) 0.89304(15) 0.0260(8) Uani 1 1 d . . . . .
C8 C 0.5061(2) 0.5247(2) 0.91638(17) 0.0311(8) Uani 1 1 d . . . . .
H8A H 0.530884 0.508694 0.953266 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5350(2) 0.5862(2) 0.88600(17) 0.0312(8) Uani 1 1 d . . . . .
H9A H 0.578601 0.613978 0.902234 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4995(2) 0.60738(19) 0.83083(16) 0.0262(8) Uani 1 1 d . . . . .
H10A H 0.519929 0.650086 0.810105 0.031 Uiso 1 1 calc R U . . .
C11P C 0.23537(19) 0.66327(18) 0.62181(16) 0.0246(7) Uani 1 1 d . . . . .
C11 C 0.40793(19) 0.50965(18) 0.83660(15) 0.0226(7) Uani 1 1 d . . . . .
C12 C 0.2259(2) 0.6895(2) 0.56262(18) 0.0325(8) Uani 1 1 d . . . . .
H12A H 0.252174 0.664738 0.529808 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1781(2) 0.7518(2) 0.5507(2) 0.0415(10) Uani 1 1 d . . . . .
H13A H 0.172087 0.769490 0.509988 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1394(2) 0.7879(2) 0.5982(2) 0.0448(11) Uani 1 1 d . . . . .
H14A H 0.105599 0.829558 0.589966 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1497(2) 0.7636(2) 0.6577(2) 0.0408(10) Uani 1 1 d . . . . .
H15A H 0.123816 0.788880 0.690395 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1978(2) 0.70212(19) 0.66926(17) 0.0307(8) Uani 1 1 d . . . . .
H16A H 0.205538 0.686064 0.710282 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3240(2) 0.53289(19) 0.57541(15) 0.0259(8) Uani 1 1 d . . . . .
C22 C 0.4000(2) 0.5022(2) 0.57247(17) 0.0285(8) Uani 1 1 d . . . . .
H22A H 0.437577 0.513046 0.603866 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4222(2) 0.4557(2) 0.52410(17) 0.0336(9) Uani 1 1 d . . . . .
H23A H 0.474103 0.434014 0.523104 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3685(2) 0.4415(2) 0.47779(17) 0.0363(9) Uani 1 1 d . . . . .
H24A H 0.383613 0.410416 0.444438 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2925(2) 0.4722(2) 0.47966(17) 0.0364(9) Uani 1 1 d . . . . .
H25A H 0.255778 0.462574 0.447395 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2699(2) 0.5167(2) 0.52827(16) 0.0311(8) Uani 1 1 d . . . . .
H26A H 0.217160 0.536583 0.529801 0.037 Uiso 1 1 calc R U . . .
C31 C 0.42489(19) 0.73958(19) 0.61713(16) 0.0260(8) Uani 1 1 d . . . . .
C32 C 0.4535(2) 0.7103(2) 0.56215(17) 0.0374(9) Uani 1 1 d . . . . .
H32A H 0.484186 0.665459 0.562482 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4376(3) 0.7456(3) 0.5071(2) 0.0519(12) Uani 1 1 d . . . . .
H33A H 0.458015 0.725400 0.470055 0.062 Uiso 1 1 calc R U . . .
C34 C 0.3921(3) 0.8102(3) 0.5059(2) 0.0502(12) Uani 1 1 d . . . . .
H34A H 0.381860 0.834852 0.468185 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3614(3) 0.8390(2) 0.5596(2) 0.0462(11) Uani 1 1 d . . . . .
H35A H 0.329117 0.882765 0.558780 0.055 Uiso 1 1 calc R U . . .
C36 C 0.3779(2) 0.8037(2) 0.61506(19) 0.0348(9) Uani 1 1 d . . . . .
H36A H 0.356727 0.823745 0.651914 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5546(2) 0.66950(19) 0.67778(15) 0.0244(7) Uani 1 1 d . . . . .
C42 C 0.6111(2) 0.7213(2) 0.65735(19) 0.0351(9) Uani 1 1 d . . . . .
H42A H 0.595051 0.771261 0.648525 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6904(2) 0.7005(2) 0.64983(18) 0.0343(9) Uani 1 1 d . . . . .
H43A H 0.728566 0.736689 0.636986 0.041 Uiso 1 1 calc R U . . .
C44 C 0.7146(2) 0.6280(2) 0.66073(16) 0.0284(8) Uani 1 1 d . . . . .
H44A H 0.769259 0.614300 0.655982 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6593(2) 0.5756(2) 0.67849(16) 0.0305(8) Uani 1 1 d . . . . .
H45A H 0.675256 0.525061 0.684474 0.037 Uiso 1 1 calc R U . . .
C46 C 0.5798(2) 0.59610(18) 0.68784(16) 0.0262(8) Uani 1 1 d . . . . .
H46A H 0.542323 0.559581 0.701233 0.031 Uiso 1 1 calc R U . . .
C51 C 0.44680(19) 0.77040(18) 0.74375(16) 0.0239(7) Uani 1 1 d . . . . .
C52 C 0.4897(2) 0.83696(19) 0.73622(18) 0.0325(8) Uani 1 1 d . . . . .
H52A H 0.520864 0.843993 0.700314 0.039 Uiso 1 1 calc R U . . .
C53 C 0.4877(2) 0.8929(2) 0.78016(18) 0.0343(9) Uani 1 1 d . . . . .
H53A H 0.518362 0.937270 0.774787 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4410(2) 0.8840(2) 0.83175(17) 0.0312(8) Uani 1 1 d . . . . .
H54A H 0.439724 0.922183 0.862069 0.037 Uiso 1 1 calc R U . . .
C55 C 0.3963(2) 0.8199(2) 0.83924(18) 0.0328(8) Uani 1 1 d . . . . .
H55A H 0.363324 0.814196 0.874363 0.039 Uiso 1 1 calc R U . . .
C56 C 0.3992(2) 0.7636(2) 0.79572(17) 0.0285(8) Uani 1 1 d . . . . .
H56A H 0.368096 0.719584 0.801403 0.034 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
Rh1 N1 2.039(3) . ?
Rh1 N2 2.126(3) . ?
Rh1 P1 2.1933(9) . ?
Rh1 P2 2.2383(9) . ?
P1 C11P 1.819(3) . ?
P1 C21 1.825(3) . ?
P1 C1 1.851(3) . ?
P2 C31 1.842(4) . ?
P2 C51 1.848(3) . ?
P2 C41 1.849(3) . ?
N1 C3 1.341(4) . ?
N1 C2 1.465(4) . ?
N2 C10 1.332(4) . ?
N2 C11 1.374(4) . ?
C1 C2 1.525(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.409(5) . ?
C3 C11 1.451(5) . ?
C4 C5 1.397(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.368(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.422(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(5) . ?
C7 C11 1.413(5) . ?
C8 C9 1.370(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.396(5) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11P C12 1.385(5) . ?
C11P C16 1.396(5) . ?
C12 C13 1.393(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.383(5) . ?
C21 C26 1.401(5) . ?
C22 C23 1.394(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.388(5) . ?
C31 C32 1.395(5) . ?
C32 C33 1.384(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.381(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.393(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.393(5) . ?
C41 C42 1.394(5) . ?
C42 C43 1.387(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.370(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.392(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.392(5) . ?
C51 C52 1.397(5) . ?
C52 C53 1.386(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.380(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.377(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.383(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N2 78.49(11) . . ?
N1 Rh1 P1 83.66(8) . . ?
N2 Rh1 P1 162.03(8) . . ?
N1 Rh1 P2 178.06(8) . . ?
N2 Rh1 P2 99.61(8) . . ?
P1 Rh1 P2 98.26(3) . . ?
C11P P1 C21 107.45(16) . . ?
C11P P1 C1 102.30(15) . . ?
C21 P1 C1 100.92(16) . . ?
C11P P1 Rh1 120.72(11) . . ?
C21 P1 Rh1 119.31(11) . . ?
C1 P1 Rh1 102.38(11) . . ?
C31 P2 C51 100.91(15) . . ?
C31 P2 C41 100.19(15) . . ?
C51 P2 C41 104.67(15) . . ?
C31 P2 Rh1 122.70(11) . . ?
C51 P2 Rh1 114.41(11) . . ?
C41 P2 Rh1 111.68(11) . . ?
C3 N1 C2 120.7(3) . . ?
C3 N1 Rh1 117.1(2) . . ?
C2 N1 Rh1 122.1(2) . . ?
C10 N2 C11 118.2(3) . . ?
C10 N2 Rh1 129.1(2) . . ?
C11 N2 Rh1 112.6(2) . . ?
C2 C1 P1 108.5(2) . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C1 108.7(3) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 128.1(3) . . ?
N1 C3 C11 115.7(3) . . ?
C4 C3 C11 116.2(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C6 C5 C4 123.4(3) . . ?
C6 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C8 C7 C11 117.3(3) . . ?
C8 C7 C6 123.6(3) . . ?
C11 C7 C6 119.1(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 123.1(3) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
C12 C11P C16 118.4(3) . . ?
C12 C11P P1 126.1(3) . . ?
C16 C11P P1 115.5(3) . . ?
N2 C11 C7 122.1(3) . . ?
N2 C11 C3 116.1(3) . . ?
C7 C11 C3 121.8(3) . . ?
C11P C12 C13 120.6(4) . . ?
C11P C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C11P 121.2(4) . . ?
C15 C16 H16A 119.4 . . ?
C11P C16 H16A 119.4 . . ?
C22 C21 C26 118.5(3) . . ?
C22 C21 P1 118.6(3) . . ?
C26 C21 P1 122.5(3) . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 P2 122.1(3) . . ?
C32 C31 P2 119.6(3) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 120.8(4) . . ?
C31 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C46 C41 C42 118.0(3) . . ?
C46 C41 P2 117.8(3) . . ?
C42 C41 P2 124.2(3) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46A 119.6 . . ?
C41 C46 H46A 119.6 . . ?
C56 C51 C52 117.6(3) . . ?
C56 C51 P2 117.4(3) . . ?
C52 C51 P2 125.0(3) . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C55 C54 C53 119.9(3) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
C55 C56 C51 121.2(3) . . ?
C55 C56 H56A 119.4 . . ?
C51 C56 H56A 119.4 . . ?

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
C11P P1 C1 C2 -160.8(2) . . . . ?
C21 P1 C1 C2 88.4(3) . . . . ?
Rh1 P1 C1 C2 -35.1(2) . . . . ?
C3 N1 C2 C1 153.2(3) . . . . ?
Rh1 N1 C2 C1 -30.3(4) . . . . ?
P1 C1 C2 N1 40.9(3) . . . . ?
C2 N1 C3 C4 -6.8(5) . . . . ?
Rh1 N1 C3 C4 176.5(3) . . . . ?
C2 N1 C3 C11 175.7(3) . . . . ?
Rh1 N1 C3 C11 -1.0(4) . . . . ?
N1 C3 C4 C5 -179.0(3) . . . . ?
C11 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 C6 -2.8(5) . . . . ?
C4 C5 C6 C7 3.9(5) . . . . ?
C5 C6 C7 C8 179.1(3) . . . . ?
C5 C6 C7 C11 -0.6(5) . . . . ?
C11 C7 C8 C9 2.8(5) . . . . ?
C6 C7 C8 C9 -176.9(3) . . . . ?
C7 C8 C9 C10 -2.1(5) . . . . ?
C11 N2 C10 C9 1.2(5) . . . . ?
Rh1 N2 C10 C9 -177.0(3) . . . . ?
C8 C9 C10 N2 0.0(5) . . . . ?
C21 P1 C11P C12 -9.9(3) . . . . ?
C1 P1 C11P C12 -115.6(3) . . . . ?
Rh1 P1 C11P C12 131.7(3) . . . . ?
C21 P1 C11P C16 171.2(3) . . . . ?
C1 P1 C11P C16 65.5(3) . . . . ?
Rh1 P1 C11P C16 -47.2(3) . . . . ?
C10 N2 C11 C7 -0.3(5) . . . . ?
Rh1 N2 C11 C7 178.2(2) . . . . ?
C10 N2 C11 C3 -178.7(3) . . . . ?
Rh1 N2 C11 C3 -0.2(3) . . . . ?
C8 C7 C11 N2 -1.6(5) . . . . ?
C6 C7 C11 N2 178.1(3) . . . . ?
C8 C7 C11 C3 176.7(3) . . . . ?
C6 C7 C11 C3 -3.6(5) . . . . ?
N1 C3 C11 N2 0.8(4) . . . . ?
C4 C3 C11 N2 -177.0(3) . . . . ?
N1 C3 C11 C7 -177.6(3) . . . . ?
C4 C3 C11 C7 4.6(5) . . . . ?
C16 C11P C12 C13 -1.9(5) . . . . ?
P1 C11P C12 C13 179.3(3) . . . . ?
C11P C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 1.7(6) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C14 C15 C16 C11P -1.1(6) . . . . ?
C12 C11P C16 C15 2.5(5) . . . . ?
P1 C11P C16 C15 -178.5(3) . . . . ?
C11P P1 C21 C22 141.4(3) . . . . ?
C1 P1 C21 C22 -111.8(3) . . . . ?
Rh1 P1 C21 C22 -0.8(3) . . . . ?
C11P P1 C21 C26 -46.7(3) . . . . ?
C1 P1 C21 C26 60.1(3) . . . . ?
Rh1 P1 C21 C26 171.1(2) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
P1 C21 C22 C23 171.6(3) . . . . ?
C21 C22 C23 C24 1.6(6) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C23 C24 C25 C26 -0.6(6) . . . . ?
C24 C25 C26 C21 1.6(6) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
P1 C21 C26 C25 -172.9(3) . . . . ?
C51 P2 C31 C36 -30.8(3) . . . . ?
C41 P2 C31 C36 -138.0(3) . . . . ?
Rh1 P2 C31 C36 97.8(3) . . . . ?
C51 P2 C31 C32 151.3(3) . . . . ?
C41 P2 C31 C32 44.1(3) . . . . ?
Rh1 P2 C31 C32 -80.1(3) . . . . ?
C36 C31 C32 C33 2.1(6) . . . . ?
P2 C31 C32 C33 -179.9(3) . . . . ?
C31 C32 C33 C34 -0.9(7) . . . . ?
C32 C33 C34 C35 -0.9(7) . . . . ?
C33 C34 C35 C36 1.4(7) . . . . ?
C32 C31 C36 C35 -1.7(5) . . . . ?
P2 C31 C36 C35 -179.6(3) . . . . ?
C34 C35 C36 C31 -0.1(6) . . . . ?
C31 P2 C41 C46 -129.8(3) . . . . ?
C51 P2 C41 C46 126.0(3) . . . . ?
Rh1 P2 C41 C46 1.7(3) . . . . ?
C31 P2 C41 C42 47.7(3) . . . . ?
C51 P2 C41 C42 -56.5(3) . . . . ?
Rh1 P2 C41 C42 179.1(3) . . . . ?
C46 C41 C42 C43 -2.6(5) . . . . ?
P2 C41 C42 C43 180.0(3) . . . . ?
C41 C42 C43 C44 1.8(6) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C43 C44 C45 C46 -2.5(5) . . . . ?
C44 C45 C46 C41 1.7(5) . . . . ?
C42 C41 C46 C45 0.8(5) . . . . ?
P2 C41 C46 C45 178.5(3) . . . . ?
C31 P2 C51 C56 128.1(3) . . . . ?
C41 P2 C51 C56 -128.3(3) . . . . ?
Rh1 P2 C51 C56 -5.7(3) . . . . ?
C31 P2 C51 C52 -51.2(3) . . . . ?
C41 P2 C51 C52 52.5(3) . . . . ?
Rh1 P2 C51 C52 175.1(3) . . . . ?
C56 C51 C52 C53 2.7(5) . . . . ?
P2 C51 C52 C53 -178.1(3) . . . . ?
C51 C52 C53 C54 -1.7(6) . . . . ?
C52 C53 C54 C55 -0.4(6) . . . . ?
C53 C54 C55 C56 1.2(6) . . . . ?
C54 C55 C56 C51 -0.1(6) . . . . ?
C52 C51 C56 C55 -1.9(5) . . . . ?
P2 C51 C56 C55 178.9(3) . . . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_d2070_a
_database_code_depnum_ccdc_archive 'CCDC 2129767'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H36 Fe N2 P, F6 P'
_chemical_formula_sum            'C33 H36 F6 Fe N2 P2'
_chemical_formula_weight         692.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.8865(5)
_cell_length_b                   13.4261(5)
_cell_length_c                   18.1572(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3141.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      22.94

_exptl_crystal_description       Shard
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7009
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71768
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7665
_reflns_number_gt                5573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       APEX3
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+1.6278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2086 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.007(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7665
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34561(4) 0.52143(4) 0.39229(3) 0.02208(12) Uani 1 1 d . . . . .
P1 P 0.25923(8) 0.39939(7) 0.44713(5) 0.0250(2) Uani 1 1 d . . . . .
N1 N 0.4740(2) 0.4654(2) 0.44639(18) 0.0258(7) Uani 1 1 d . . . . .
H1N H 0.532(3) 0.467(3) 0.416(2) 0.046(13) Uiso 1 1 d . . . . .
N2 N 0.3357(3) 0.6053(2) 0.48077(17) 0.0286(7) Uani 1 1 d . . . . .
C1 C 0.3598(3) 0.3431(3) 0.5059(2) 0.0350(10) Uani 1 1 d . . . . .
H1A H 0.360122 0.375351 0.554944 0.042 Uiso 1 1 calc R U . . .
H1B H 0.345908 0.271156 0.512640 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4632(3) 0.3579(3) 0.4685(2) 0.0326(10) Uani 1 1 d . . . . .
H2A H 0.520012 0.339303 0.502500 0.039 Uiso 1 1 calc R U . . .
H2B H 0.467674 0.314784 0.424387 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4964(3) 0.5283(3) 0.5096(2) 0.0307(9) Uani 1 1 d . . . . .
C4 C 0.5842(3) 0.5194(4) 0.5523(2) 0.0444(11) Uani 1 1 d . . . . .
H4A H 0.636647 0.472824 0.539428 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5955(5) 0.5798(4) 0.6153(3) 0.0584(15) Uani 1 1 d . . . . .
H5A H 0.655529 0.572845 0.645225 0.070 Uiso 1 1 calc R U . . .
C6 C 0.5221(5) 0.6475(4) 0.6337(3) 0.0614(17) Uani 1 1 d . . . . .
H6A H 0.530789 0.686283 0.677006 0.074 Uiso 1 1 calc R U . . .
C7 C 0.4329(4) 0.6615(3) 0.5897(2) 0.0435(12) Uani 1 1 d . . . . .
C8 C 0.3546(5) 0.7339(3) 0.6028(3) 0.0552(14) Uani 1 1 d . . . . .
H8A H 0.360349 0.778759 0.643000 0.066 Uiso 1 1 calc R U . . .
C9 C 0.2718(4) 0.7380(4) 0.5572(3) 0.0539(14) Uani 1 1 d . . . . .
H9A H 0.218750 0.785751 0.565634 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2639(4) 0.6721(3) 0.4976(3) 0.0398(11) Uani 1 1 d . . . . .
H10A H 0.203713 0.675598 0.467504 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4202(3) 0.5994(3) 0.5270(2) 0.0330(10) Uani 1 1 d . . . . .
C12 C 0.2589(3) 0.5890(3) 0.3084(2) 0.0350(10) Uani 1 1 d . . . . .
C13 C 0.2968(3) 0.4953(3) 0.2834(2) 0.0348(10) Uani 1 1 d . . . . .
C14 C 0.4061(3) 0.4944(3) 0.2885(2) 0.0309(9) Uani 1 1 d . . . . .
C15 C 0.4379(3) 0.5917(3) 0.3141(2) 0.0273(9) Uani 1 1 d . . . . .
C16 C 0.3469(3) 0.6494(3) 0.3247(2) 0.0289(8) Uani 1 1 d . . . . .
C17 C 0.1479(4) 0.6238(4) 0.3035(3) 0.0616(15) Uani 1 1 d . . . . .
H17A H 0.137509 0.659725 0.257080 0.092 Uiso 1 1 calc R U . . .
H17B H 0.132696 0.668180 0.344930 0.092 Uiso 1 1 calc R U . . .
H17C H 0.101425 0.566084 0.305226 0.092 Uiso 1 1 calc R U . . .
C18 C 0.2332(5) 0.4179(4) 0.2452(3) 0.0629(17) Uani 1 1 d . . . . .
H18A H 0.230784 0.432443 0.192310 0.094 Uiso 1 1 calc R U . . .
H18B H 0.162561 0.418315 0.265212 0.094 Uiso 1 1 calc R U . . .
H18C H 0.264455 0.352221 0.252960 0.094 Uiso 1 1 calc R U . . .
C19 C 0.4746(4) 0.4101(3) 0.2652(3) 0.0503(13) Uani 1 1 d . . . . .
H19A H 0.476491 0.406550 0.211356 0.075 Uiso 1 1 calc R U . . .
H19B H 0.447211 0.347420 0.285008 0.075 Uiso 1 1 calc R U . . .
H19C H 0.544923 0.420976 0.284127 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5468(3) 0.6291(4) 0.3234(3) 0.0397(11) Uani 1 1 d . . . . .
H20A H 0.565688 0.670492 0.281045 0.060 Uiso 1 1 calc R U . . .
H20B H 0.594429 0.572461 0.326846 0.060 Uiso 1 1 calc R U . . .
H20C H 0.551281 0.668934 0.368580 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3447(4) 0.7569(3) 0.3459(3) 0.0449(11) Uani 1 1 d . . . . .
H21A H 0.349539 0.798152 0.301567 0.067 Uiso 1 1 calc R U . . .
H21B H 0.403405 0.771414 0.378481 0.067 Uiso 1 1 calc R U . . .
H21C H 0.279589 0.771522 0.371680 0.067 Uiso 1 1 calc R U . . .
C22 C 0.1527(4) 0.4277(3) 0.5105(2) 0.0347(9) Uani 1 1 d . . . . .
C23 C 0.0799(3) 0.4985(3) 0.4894(3) 0.0411(11) Uani 1 1 d . . . . .
H23A H 0.089779 0.534589 0.444938 0.049 Uiso 1 1 calc R U . . .
C24 C -0.0076(4) 0.5172(4) 0.5324(3) 0.0592(15) Uani 1 1 d . . . . .
H24A H -0.057563 0.565030 0.517403 0.071 Uiso 1 1 calc R U . . .
C25 C -0.0202(5) 0.4647(5) 0.5976(4) 0.078(2) Uani 1 1 d . . . . .
H25A H -0.079252 0.476853 0.627624 0.093 Uiso 1 1 calc R U . . .
C26 C 0.0520(5) 0.3952(5) 0.6190(3) 0.0666(18) Uani 1 1 d . . . . .
H26A H 0.042571 0.360285 0.664009 0.080 Uiso 1 1 calc R U . . .
C27 C 0.1388(4) 0.3752(4) 0.5759(2) 0.0475(13) Uani 1 1 d . . . . .
H27A H 0.187890 0.326435 0.590851 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2037(3) 0.2948(3) 0.3956(2) 0.0254(8) Uani 1 1 d . . . . .
C29 C 0.2668(3) 0.2199(3) 0.3672(2) 0.0313(9) Uani 1 1 d . . . . .
H29A H 0.338512 0.218560 0.379415 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2262(3) 0.1472(3) 0.3212(2) 0.0355(10) Uani 1 1 d . . . . .
H30A H 0.270184 0.096907 0.301717 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1217(3) 0.1479(3) 0.3037(2) 0.0322(10) Uani 1 1 d . . . . .
H31A H 0.093841 0.098765 0.271629 0.039 Uiso 1 1 calc R U . . .
C32 C 0.0586(3) 0.2199(3) 0.3330(2) 0.0324(10) Uani 1 1 d . . . . .
H32A H -0.013476 0.219333 0.321955 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0981(3) 0.2934(3) 0.3785(2) 0.0287(9) Uani 1 1 d . . . . .
H33A H 0.053363 0.342988 0.398144 0.034 Uiso 1 1 calc R U . . .
P2 P 0.79469(9) 0.41942(8) 0.35460(7) 0.0358(3) Uani 1 1 d . . . . .
F1 F 0.9063(2) 0.4419(3) 0.3223(2) 0.0991(14) Uani 1 1 d . . . . .
F2 F 0.6818(2) 0.3965(2) 0.38578(18) 0.0683(9) Uani 1 1 d . . . . .
F3 F 0.7829(3) 0.5314(2) 0.3768(2) 0.0939(13) Uani 1 1 d . . . . .
F4 F 0.7452(2) 0.4460(2) 0.27650(14) 0.0537(7) Uani 1 1 d . . . . .
F5 F 0.8044(3) 0.3067(2) 0.33144(19) 0.0721(10) Uani 1 1 d . . . . .
F6 F 0.8441(3) 0.3915(2) 0.43152(17) 0.0708(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.966(3) . ?
Fe1 N1 2.066(3) . ?
Fe1 C14 2.071(4) . ?
Fe1 C15 2.079(4) . ?
Fe1 C12 2.096(4) . ?
Fe1 C13 2.105(4) . ?
Fe1 C16 2.111(4) . ?
Fe1 P1 2.2172(11) . ?
P1 C22 1.832(4) . ?
P1 C28 1.833(4) . ?
P1 C1 1.841(4) . ?
N1 C3 1.453(5) . ?
N1 C2 1.505(5) . ?
N1 H1N 0.93(4) . ?
N2 C10 1.323(5) . ?
N2 C11 1.377(5) . ?
C1 C2 1.508(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.376(5) . ?
C3 C11 1.406(6) . ?
C4 C5 1.410(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.354(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.412(7) . ?
C6 H6A 0.9500 . ?
C7 C11 1.421(6) . ?
C7 C8 1.421(7) . ?
C8 C9 1.351(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.402(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C13 1.424(6) . ?
C12 C16 1.425(6) . ?
C12 C17 1.506(6) . ?
C13 C14 1.412(5) . ?
C13 C18 1.494(6) . ?
C14 C15 1.446(6) . ?
C14 C19 1.497(6) . ?
C15 C16 1.419(6) . ?
C15 C20 1.500(6) . ?
C16 C21 1.494(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.389(6) . ?
C22 C27 1.392(6) . ?
C23 C24 1.394(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.394(5) . ?
C28 C33 1.395(5) . ?
C29 C30 1.386(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.371(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.385(6) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
P2 F3 1.563(3) . ?
P2 F5 1.576(3) . ?
P2 F6 1.580(3) . ?
P2 F1 1.583(3) . ?
P2 F2 1.591(3) . ?
P2 F4 1.595(3) . ?

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
N2 Fe1 N1 82.64(14) . . ?
N2 Fe1 C14 150.25(15) . . ?
N1 Fe1 C14 93.86(15) . . ?
N2 Fe1 C15 109.59(14) . . ?
N1 Fe1 C15 91.83(14) . . ?
C14 Fe1 C15 40.78(15) . . ?
N2 Fe1 C12 108.14(16) . . ?
N1 Fe1 C12 158.47(15) . . ?
C14 Fe1 C12 67.38(16) . . ?
C15 Fe1 C12 67.17(15) . . ?
N2 Fe1 C13 147.54(16) . . ?
N1 Fe1 C13 128.73(16) . . ?
C14 Fe1 C13 39.52(15) . . ?
C15 Fe1 C13 66.71(15) . . ?
C12 Fe1 C13 39.62(17) . . ?
N2 Fe1 C16 90.52(14) . . ?
N1 Fe1 C16 124.50(15) . . ?
C14 Fe1 C16 67.12(15) . . ?
C15 Fe1 C16 39.58(16) . . ?
C12 Fe1 C16 39.60(16) . . ?
C13 Fe1 C16 65.91(16) . . ?
N2 Fe1 P1 91.36(10) . . ?
N1 Fe1 P1 85.38(10) . . ?
C14 Fe1 P1 117.90(12) . . ?
C15 Fe1 P1 158.36(11) . . ?
C12 Fe1 P1 112.25(12) . . ?
C13 Fe1 P1 98.56(11) . . ?
C16 Fe1 P1 150.03(13) . . ?
C22 P1 C28 100.77(18) . . ?
C22 P1 C1 104.4(2) . . ?
C28 P1 C1 104.86(18) . . ?
C22 P1 Fe1 120.34(13) . . ?
C28 P1 Fe1 122.21(13) . . ?
C1 P1 Fe1 102.13(14) . . ?
C3 N1 C2 111.4(3) . . ?
C3 N1 Fe1 108.9(2) . . ?
C2 N1 Fe1 113.7(2) . . ?
C3 N1 H1N 107(3) . . ?
C2 N1 H1N 105(3) . . ?
Fe1 N1 H1N 110(3) . . ?
C10 N2 C11 116.8(4) . . ?
C10 N2 Fe1 128.4(3) . . ?
C11 N2 Fe1 114.4(3) . . ?
C2 C1 P1 107.9(3) . . ?
C2 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C1 109.2(3) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C11 120.4(4) . . ?
C4 C3 N1 123.9(4) . . ?
C11 C3 N1 115.7(3) . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C6 C7 C11 117.9(5) . . ?
C6 C7 C8 125.1(5) . . ?
C11 C7 C8 117.0(5) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 123.7(5) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N2 C11 C3 117.0(3) . . ?
N2 C11 C7 123.1(4) . . ?
C3 C11 C7 119.9(4) . . ?
C13 C12 C16 107.2(4) . . ?
C13 C12 C17 125.5(4) . . ?
C16 C12 C17 126.2(4) . . ?
C13 C12 Fe1 70.5(2) . . ?
C16 C12 Fe1 70.8(2) . . ?
C17 C12 Fe1 133.1(3) . . ?
C14 C13 C12 109.2(4) . . ?
C14 C13 C18 124.9(5) . . ?
C12 C13 C18 125.0(4) . . ?
C14 C13 Fe1 68.9(2) . . ?
C12 C13 Fe1 69.9(2) . . ?
C18 C13 Fe1 135.7(3) . . ?
C13 C14 C15 107.2(4) . . ?
C13 C14 C19 125.2(4) . . ?
C15 C14 C19 127.4(4) . . ?
C13 C14 Fe1 71.5(2) . . ?
C15 C14 Fe1 69.9(2) . . ?
C19 C14 Fe1 127.7(3) . . ?
C16 C15 C14 107.6(3) . . ?
C16 C15 C20 125.1(4) . . ?
C14 C15 C20 127.2(4) . . ?
C16 C15 Fe1 71.4(2) . . ?
C14 C15 Fe1 69.3(2) . . ?
C20 C15 Fe1 127.6(3) . . ?
C15 C16 C12 108.6(3) . . ?
C15 C16 C21 125.3(4) . . ?
C12 C16 C21 126.0(4) . . ?
C15 C16 Fe1 69.0(2) . . ?
C12 C16 Fe1 69.6(2) . . ?
C21 C16 Fe1 129.5(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.7(4) . . ?
C23 C22 P1 118.3(3) . . ?
C27 C22 P1 121.8(4) . . ?
C22 C23 C24 120.9(5) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 118.8(6) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C27 121.1(5) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C26 C27 C22 119.0(5) . . ?
C26 C27 H27A 120.5 . . ?
C22 C27 H27A 120.5 . . ?
C29 C28 C33 118.5(4) . . ?
C29 C28 P1 120.9(3) . . ?
C33 C28 P1 120.3(3) . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 H33A 120.0 . . ?
C28 C33 H33A 120.0 . . ?
F3 P2 F5 178.9(2) . . ?
F3 P2 F6 92.25(19) . . ?
F5 P2 F6 88.60(17) . . ?
F3 P2 F1 90.0(2) . . ?
F5 P2 F1 90.7(2) . . ?
F6 P2 F1 90.3(2) . . ?
F3 P2 F2 90.3(2) . . ?
F5 P2 F2 88.95(18) . . ?
F6 P2 F2 90.47(18) . . ?
F1 P2 F2 179.1(2) . . ?
F3 P2 F4 88.63(18) . . ?
F5 P2 F4 90.52(17) . . ?
F6 P2 F4 179.11(18) . . ?
F1 P2 F4 89.53(17) . . ?
F2 P2 F4 89.65(16) . . ?

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
C22 P1 C1 C2 -155.9(3) . . . . ?
C28 P1 C1 C2 98.6(3) . . . . ?
Fe1 P1 C1 C2 -29.8(3) . . . . ?
C3 N1 C2 C1 75.3(4) . . . . ?
Fe1 N1 C2 C1 -48.2(4) . . . . ?
P1 C1 C2 N1 49.5(4) . . . . ?
C2 N1 C3 C4 62.1(5) . . . . ?
Fe1 N1 C3 C4 -171.7(3) . . . . ?
C2 N1 C3 C11 -116.0(4) . . . . ?
Fe1 N1 C3 C11 10.1(4) . . . . ?
C11 C3 C4 C5 2.2(6) . . . . ?
N1 C3 C4 C5 -175.9(4) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
C5 C6 C7 C11 2.6(7) . . . . ?
C5 C6 C7 C8 -176.8(5) . . . . ?
C6 C7 C8 C9 -178.5(5) . . . . ?
C11 C7 C8 C9 2.0(6) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C11 N2 C10 C9 2.4(6) . . . . ?
Fe1 N2 C10 C9 -170.6(3) . . . . ?
C8 C9 C10 N2 -1.9(7) . . . . ?
C10 N2 C11 C3 179.7(4) . . . . ?
Fe1 N2 C11 C3 -6.2(4) . . . . ?
C10 N2 C11 C7 -0.7(5) . . . . ?
Fe1 N2 C11 C7 173.4(3) . . . . ?
C4 C3 C11 N2 178.7(4) . . . . ?
N1 C3 C11 N2 -3.1(5) . . . . ?
C4 C3 C11 C7 -0.9(6) . . . . ?
N1 C3 C11 C7 177.3(3) . . . . ?
C6 C7 C11 N2 179.0(4) . . . . ?
C8 C7 C11 N2 -1.5(6) . . . . ?
C6 C7 C11 C3 -1.4(6) . . . . ?
C8 C7 C11 C3 178.1(4) . . . . ?
C16 C12 C13 C14 3.8(5) . . . . ?
C17 C12 C13 C14 172.6(4) . . . . ?
Fe1 C12 C13 C14 -57.8(3) . . . . ?
C16 C12 C13 C18 -166.0(4) . . . . ?
C17 C12 C13 C18 2.8(7) . . . . ?
Fe1 C12 C13 C18 132.4(4) . . . . ?
C16 C12 C13 Fe1 61.6(3) . . . . ?
C17 C12 C13 Fe1 -129.6(4) . . . . ?
C12 C13 C14 C15 -2.8(5) . . . . ?
C18 C13 C14 C15 167.0(4) . . . . ?
Fe1 C13 C14 C15 -61.2(3) . . . . ?
C12 C13 C14 C19 -178.0(4) . . . . ?
C18 C13 C14 C19 -8.2(7) . . . . ?
Fe1 C13 C14 C19 123.6(4) . . . . ?
C12 C13 C14 Fe1 58.3(3) . . . . ?
C18 C13 C14 Fe1 -131.8(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C19 C14 C15 C16 175.8(4) . . . . ?
Fe1 C14 C15 C16 -61.5(3) . . . . ?
C13 C14 C15 C20 -175.7(4) . . . . ?
C19 C14 C15 C20 -0.7(7) . . . . ?
Fe1 C14 C15 C20 122.1(4) . . . . ?
C13 C14 C15 Fe1 62.2(3) . . . . ?
C19 C14 C15 Fe1 -122.7(4) . . . . ?
C14 C15 C16 C12 1.6(4) . . . . ?
C20 C15 C16 C12 178.1(4) . . . . ?
Fe1 C15 C16 C12 -58.5(3) . . . . ?
C14 C15 C16 C21 -175.6(4) . . . . ?
C20 C15 C16 C21 0.9(6) . . . . ?
Fe1 C15 C16 C21 124.3(4) . . . . ?
C14 C15 C16 Fe1 60.1(3) . . . . ?
C20 C15 C16 Fe1 -123.3(4) . . . . ?
C13 C12 C16 C15 -3.3(4) . . . . ?
C17 C12 C16 C15 -172.0(4) . . . . ?
Fe1 C12 C16 C15 58.1(3) . . . . ?
C13 C12 C16 C21 173.9(4) . . . . ?
C17 C12 C16 C21 5.2(7) . . . . ?
Fe1 C12 C16 C21 -124.7(4) . . . . ?
C13 C12 C16 Fe1 -61.4(3) . . . . ?
C17 C12 C16 Fe1 129.9(5) . . . . ?
C28 P1 C22 C23 -92.0(3) . . . . ?
C1 P1 C22 C23 159.4(3) . . . . ?
Fe1 P1 C22 C23 45.7(4) . . . . ?
C28 P1 C22 C27 83.0(4) . . . . ?
C1 P1 C22 C27 -25.5(4) . . . . ?
Fe1 P1 C22 C27 -139.2(3) . . . . ?
C27 C22 C23 C24 -0.5(6) . . . . ?
P1 C22 C23 C24 174.6(3) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C24 C25 C26 C27 -0.5(8) . . . . ?
C25 C26 C27 C22 0.8(7) . . . . ?
C23 C22 C27 C26 -0.3(6) . . . . ?
P1 C22 C27 C26 -175.2(3) . . . . ?
C22 P1 C28 C29 -149.3(3) . . . . ?
C1 P1 C28 C29 -41.1(4) . . . . ?
Fe1 P1 C28 C29 74.0(3) . . . . ?
C22 P1 C28 C33 36.4(4) . . . . ?
C1 P1 C28 C33 144.6(3) . . . . ?
Fe1 P1 C28 C33 -100.3(3) . . . . ?
C33 C28 C29 C30 1.8(6) . . . . ?
P1 C28 C29 C30 -172.6(3) . . . . ?
C28 C29 C30 C31 -0.7(6) . . . . ?
C29 C30 C31 C32 -1.0(6) . . . . ?
C30 C31 C32 C33 1.5(6) . . . . ?
C31 C32 C33 C28 -0.4(6) . . . . ?
C29 C28 C33 C32 -1.3(6) . . . . ?
P1 C28 C33 C32 173.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N F2 0.93(4) 2.22(4) 3.039(4) 146(4) . yes

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_d1911_a
_database_code_depnum_ccdc_archive 'CCDC 2129764'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 Fe N4 P2, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H46 B2 Cl4 F8 Fe N4 P2'
_chemical_formula_weight         1112.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0025(4)
_cell_length_b                   13.0919(5)
_cell_length_c                   16.8984(5)
_cell_angle_alpha                85.179(1)
_cell_angle_beta                 86.803(1)
_cell_angle_gamma                85.563(2)
_cell_volume                     2415.25(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.64

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78530
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.211
_diffrn_reflns_theta_max         27.666
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11228
_reflns_number_gt                7913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       APEX3
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+1.9619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11228
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 1.500000 0.500000 0.500000 0.01248(9) Uani 1 2 d S . P . .
P1A P 1.63348(5) 0.57897(4) 0.40936(3) 0.01618(12) Uani 1 1 d . . . . .
N1A N 1.36898(16) 0.60362(13) 0.45047(11) 0.0162(4) Uani 1 1 d . . . . .
H1NA H 1.316(2) 0.6305(18) 0.4890(14) 0.023(6) Uiso 1 1 d . . . . .
N2A N 1.45599(15) 0.41466(13) 0.41696(10) 0.0157(4) Uani 1 1 d . . . . .
C1A C 1.5260(2) 0.66622(16) 0.35180(12) 0.0196(5) Uani 1 1 d . . . . .
H1AA H 1.566808 0.728092 0.330115 0.024 Uiso 1 1 calc R U . . .
H1AB H 1.499347 0.631418 0.306638 0.024 Uiso 1 1 calc R U . . .
C2A C 1.4165(2) 0.69728(16) 0.40471(13) 0.0192(5) Uani 1 1 d . . . . .
H2AA H 1.439939 0.745631 0.442241 0.023 Uiso 1 1 calc R U . . .
H2AB H 1.351755 0.732663 0.371892 0.023 Uiso 1 1 calc R U . . .
C3A C 1.29762(19) 0.54747(16) 0.40061(12) 0.0176(4) Uani 1 1 d . . . . .
C4A C 1.1880(2) 0.58526(18) 0.37190(13) 0.0217(5) Uani 1 1 d . . . . .
H4AA H 1.153699 0.651080 0.384608 0.026 Uiso 1 1 calc R U . . .
C5A C 1.1260(2) 0.52630(19) 0.32344(13) 0.0253(5) Uani 1 1 d . . . . .
H5AA H 1.048497 0.551723 0.305088 0.030 Uiso 1 1 calc R U . . .
C6A C 1.1758(2) 0.43301(19) 0.30246(13) 0.0239(5) Uani 1 1 d . . . . .
H6AA H 1.133775 0.395125 0.268500 0.029 Uiso 1 1 calc R U . . .
C7A C 1.2895(2) 0.39238(17) 0.33089(12) 0.0197(5) Uani 1 1 d . . . . .
C8A C 1.3479(2) 0.29740(18) 0.31142(13) 0.0238(5) Uani 1 1 d . . . . .
H8AA H 1.311395 0.255914 0.277232 0.029 Uiso 1 1 calc R U . . .
C9A C 1.4574(2) 0.26619(18) 0.34243(13) 0.0243(5) Uani 1 1 d . . . . .
H9AA H 1.499399 0.203702 0.328218 0.029 Uiso 1 1 calc R U . . .
C10A C 1.5085(2) 0.32597(16) 0.39533(12) 0.0192(5) Uani 1 1 d . . . . .
H10A H 1.584457 0.301738 0.416686 0.023 Uiso 1 1 calc R U . . .
C11A C 1.34857(19) 0.45009(16) 0.38222(12) 0.0168(4) Uani 1 1 d . . . . .
C12A C 1.7257(2) 0.51346(17) 0.33275(13) 0.0204(5) Uani 1 1 d . . . . .
C13A C 1.7914(2) 0.42107(18) 0.35155(15) 0.0262(5) Uani 1 1 d . . . . .
H13A H 1.786715 0.390391 0.404506 0.031 Uiso 1 1 calc R U . . .
C14A C 1.8640(2) 0.3726(2) 0.29402(16) 0.0328(6) Uani 1 1 d . . . . .
H14A H 1.908986 0.309407 0.307961 0.039 Uiso 1 1 calc R U . . .
C15A C 1.8712(2) 0.4155(2) 0.21702(16) 0.0363(7) Uani 1 1 d . . . . .
H15A H 1.921006 0.382300 0.177667 0.044 Uiso 1 1 calc R U . . .
C16A C 1.8061(3) 0.5061(3) 0.19767(16) 0.0448(7) Uani 1 1 d . . . . .
H16A H 1.810350 0.535575 0.144356 0.054 Uiso 1 1 calc R U . . .
C17A C 1.7336(2) 0.5561(2) 0.25456(15) 0.0363(6) Uani 1 1 d . . . . .
H17A H 1.689268 0.619500 0.240069 0.044 Uiso 1 1 calc R U . . .
C18A C 1.7411(2) 0.65894(17) 0.44857(12) 0.0201(5) Uani 1 1 d . . . . .
C19A C 1.8597(2) 0.61840(19) 0.46373(14) 0.0264(5) Uani 1 1 d . . . . .
H19A H 1.886187 0.551410 0.449275 0.032 Uiso 1 1 calc R U . . .
C20A C 1.9385(2) 0.6754(2) 0.49971(15) 0.0327(6) Uani 1 1 d . . . . .
H20A H 2.018773 0.647208 0.510030 0.039 Uiso 1 1 calc R U . . .
C21A C 1.9012(2) 0.7734(2) 0.52077(15) 0.0325(6) Uani 1 1 d . . . . .
H21A H 1.956035 0.812647 0.544733 0.039 Uiso 1 1 calc R U . . .
C22A C 1.7842(2) 0.81349(19) 0.50679(14) 0.0293(6) Uani 1 1 d . . . . .
H22A H 1.758099 0.880355 0.521704 0.035 Uiso 1 1 calc R U . . .
C23A C 1.7043(2) 0.75677(17) 0.47105(13) 0.0242(5) Uani 1 1 d . . . . .
H23A H 1.623685 0.785029 0.461848 0.029 Uiso 1 1 calc R U . . .
Fe1B Fe 0.500000 1.000000 1.000000 0.01289(9) Uani 1 2 d S . P . .
P1B P 0.54452(5) 1.11238(4) 0.89091(3) 0.01592(12) Uani 1 1 d . . . . .
N1B N 0.67626(16) 0.94051(14) 0.98097(10) 0.0158(4) Uani 1 1 d . . . . .
H1NB H 0.6833(19) 0.8734(18) 0.9892(13) 0.013(6) Uiso 1 1 d . . . . .
N2B N 0.57635(16) 1.09099(13) 1.06710(10) 0.0159(4) Uani 1 1 d . . . . .
C1B C 0.7072(2) 1.07640(17) 0.87388(13) 0.0214(5) Uani 1 1 d . . . . .
H1BA H 0.731780 1.090827 0.817033 0.026 Uiso 1 1 calc R U . . .
H1BB H 0.755947 1.116637 0.905814 0.026 Uiso 1 1 calc R U . . .
C2B C 0.7294(2) 0.96278(17) 0.89800(13) 0.0207(5) Uani 1 1 d . . . . .
H2BA H 0.690687 0.922286 0.860730 0.025 Uiso 1 1 calc R U . . .
H2BB H 0.818154 0.943036 0.895996 0.025 Uiso 1 1 calc R U . . .
C3B C 0.75070(19) 0.97897(16) 1.03939(12) 0.0174(4) Uani 1 1 d . . . . .
C4B C 0.86718(19) 0.93987(18) 1.05408(14) 0.0235(5) Uani 1 1 d . . . . .
H4BA H 0.904022 0.885025 1.025611 0.028 Uiso 1 1 calc R U . . .
C5B C 0.9317(2) 0.98176(19) 1.11174(15) 0.0298(6) Uani 1 1 d . . . . .
H5BA H 1.011295 0.953033 1.123246 0.036 Uiso 1 1 calc R U . . .
C6B C 0.8825(2) 1.0622(2) 1.15116(15) 0.0305(6) Uani 1 1 d . . . . .
H6BA H 0.928971 1.090470 1.188584 0.037 Uiso 1 1 calc R U . . .
C7B C 0.7625(2) 1.10463(18) 1.13714(13) 0.0234(5) Uani 1 1 d . . . . .
C8B C 0.7044(2) 1.18799(19) 1.17526(14) 0.0288(6) Uani 1 1 d . . . . .
H8BA H 0.744894 1.219244 1.214102 0.035 Uiso 1 1 calc R U . . .
C9B C 0.5895(2) 1.22327(18) 1.15580(14) 0.0280(5) Uani 1 1 d . . . . .
H9BA H 0.551338 1.282440 1.178297 0.034 Uiso 1 1 calc R U . . .
C10B C 0.5275(2) 1.17208(17) 1.10240(13) 0.0210(5) Uani 1 1 d . . . . .
H10B H 0.446352 1.196840 1.091006 0.025 Uiso 1 1 calc R U . . .
C11B C 0.69603(19) 1.05988(16) 1.08142(12) 0.0167(4) Uani 1 1 d . . . . .
C12B C 0.5390(2) 1.25235(16) 0.88956(13) 0.0197(5) Uani 1 1 d . . . . .
C13B C 0.4467(2) 1.30680(18) 0.93096(15) 0.0290(5) Uani 1 1 d . . . . .
H13B H 0.385389 1.270858 0.960846 0.035 Uiso 1 1 calc R U . . .
C14B C 0.4427(3) 1.4131(2) 0.92930(17) 0.0397(7) Uani 1 1 d . . . . .
H14B H 0.378841 1.449666 0.957722 0.048 Uiso 1 1 calc R U . . .
C15B C 0.5317(3) 1.4655(2) 0.88628(17) 0.0410(7) Uani 1 1 d . . . . .
H15B H 0.529821 1.538223 0.885684 0.049 Uiso 1 1 calc R U . . .
C16B C 0.6231(3) 1.4129(2) 0.84426(17) 0.0391(7) Uani 1 1 d . . . . .
H16B H 0.683639 1.449418 0.814087 0.047 Uiso 1 1 calc R U . . .
C17B C 0.6273(2) 1.30679(19) 0.84572(15) 0.0298(6) Uani 1 1 d . . . . .
H17B H 0.690935 1.270864 0.816616 0.036 Uiso 1 1 calc R U . . .
C18B C 0.4715(2) 1.09454(18) 0.79931(13) 0.0267(5) Uani 1 1 d . . . . .
C19B C 0.3502(2) 1.1338(2) 0.79263(15) 0.0364(7) Uani 1 1 d . . . . .
H19B H 0.311861 1.173024 0.833117 0.044 Uiso 1 1 calc R U . . .
C20B C 0.2856(3) 1.1164(3) 0.7281(2) 0.0572(10) Uani 1 1 d . . . . .
H20B H 0.203498 1.143897 0.724033 0.069 Uiso 1 1 calc R U . . .
C21B C 0.3401(4) 1.0596(3) 0.6702(2) 0.0717(13) Uani 1 1 d . . . . .
H21B H 0.294400 1.045226 0.626951 0.086 Uiso 1 1 calc R U . . .
C22B C 0.4600(5) 1.0228(2) 0.67358(18) 0.0691(12) Uani 1 1 d . . . . .
H22B H 0.497837 0.986094 0.631546 0.083 Uiso 1 1 calc R U . . .
C23B C 0.5272(3) 1.0396(2) 0.73937(15) 0.0455(8) Uani 1 1 d . . . . .
H23B H 0.609869 1.013307 0.742407 0.055 Uiso 1 1 calc R U . . .
F1 F 0.87471(17) 0.74213(13) 0.83754(10) 0.0554(5) Uani 1 1 d . . . . .
F2 F 0.69986(15) 0.67078(14) 0.87840(10) 0.0523(5) Uani 1 1 d . . . . .
F3 F 0.88136(16) 0.59358(12) 0.91534(10) 0.0487(4) Uani 1 1 d . . . . .
F4 F 0.80730(13) 0.74048(11) 0.96733(9) 0.0371(4) Uani 1 1 d . . . . .
B1 B 0.8168(3) 0.6859(2) 0.89906(17) 0.0283(6) Uani 1 1 d . . . . .
F5 F 1.2479(2) 0.83844(14) 0.62898(10) 0.0714(6) Uani 1 1 d . . . . .
F6 F 1.34429(18) 0.89507(15) 0.51739(14) 0.0753(7) Uani 1 1 d . . . . .
F7 F 1.14463(16) 0.93718(13) 0.53713(12) 0.0593(5) Uani 1 1 d . . . . .
F8 F 1.21018(12) 0.77328(10) 0.51432(8) 0.0315(3) Uani 1 1 d . . . . .
B2 B 1.2364(3) 0.8627(2) 0.54967(18) 0.0286(6) Uani 1 1 d . . . . .
Cl1 Cl 0.92416(8) 1.14680(6) 0.69294(4) 0.0513(2) Uani 1 1 d . . . . .
Cl2 Cl 0.87610(7) 0.93056(6) 0.69951(4) 0.04723(19) Uani 1 1 d . . . . .
C1S C 0.9312(5) 1.0360(3) 0.6416(2) 0.0905(16) Uani 1 1 d . . . . .
H1SA H 1.017016 1.018650 0.623790 0.109 Uiso 1 1 calc R U . . .
H1SB H 0.882867 1.049978 0.593729 0.109 Uiso 1 1 calc R U . . .
C2SA C 0.9415(3) 0.3590(2) 0.93438(18) 0.0488(8) Uani 0.44(2) 1 d . . P A 1
H2SA H 1.014519 0.382434 0.957166 0.059 Uiso 0.44(2) 1 calc R U P A 1
H2SB H 0.886215 0.419989 0.919295 0.059 Uiso 0.44(2) 1 calc R U P A 1
Cl3A Cl 0.8665(4) 0.2744(5) 1.0042(3) 0.0450(13) Uani 0.44(2) 1 d . . P A 1
Cl4A Cl 0.9864(10) 0.2868(5) 0.8464(5) 0.0511(15) Uani 0.44(2) 1 d . . P A 1
C2S C 0.9415(3) 0.3590(2) 0.93438(18) 0.0488(8) Uani 0.56(2) 1 d . . P A 2
H2SC H 0.911450 0.429619 0.915522 0.059 Uiso 0.56(2) 1 calc R U P A 2
H2SD H 1.019779 0.363601 0.959592 0.059 Uiso 0.56(2) 1 calc R U P A 2
Cl3 Cl 0.8351(13) 0.3093(12) 1.0069(3) 0.087(2) Uani 0.56(2) 1 d . . P A 2
Cl4 Cl 0.9675(8) 0.2890(5) 0.8555(5) 0.0624(15) Uani 0.56(2) 1 d . . 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
Fe1A N2A 1.9684(17) 2_866 ?
Fe1A N2A 1.9684(17) . ?
Fe1A N1A 2.0641(18) . ?
Fe1A N1A 2.0641(18) 2_866 ?
Fe1A P1A 2.2999(5) . ?
Fe1A P1A 2.2999(5) 2_866 ?
P1A C18A 1.826(2) . ?
P1A C12A 1.830(2) . ?
P1A C1A 1.839(2) . ?
N1A C3A 1.461(3) . ?
N1A C2A 1.507(3) . ?
N1A H1NA 0.92(2) . ?
N2A C10A 1.327(3) . ?
N2A C11A 1.380(3) . ?
C1A C2A 1.510(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.367(3) . ?
C3A C11A 1.405(3) . ?
C4A C5A 1.408(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.366(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.414(3) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.410(3) . ?
C7A C11A 1.412(3) . ?
C8A C9A 1.361(3) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.404(3) . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9500 . ?
C12A C13A 1.383(3) . ?
C12A C17A 1.391(3) . ?
C13A C14A 1.387(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.374(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.363(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.389(4) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A C23A 1.391(3) . ?
C18A C19A 1.398(3) . ?
C19A C20A 1.384(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.385(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.378(4) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.387(3) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
Fe1B N2B 1.9745(17) . ?
Fe1B N2B 1.9745(17) 2_677 ?
Fe1B N1B 2.0518(18) . ?
Fe1B N1B 2.0518(17) 2_677 ?
Fe1B P1B 2.3146(5) . ?
Fe1B P1B 2.3146(5) 2_677 ?
P1B C18B 1.823(2) . ?
P1B C12B 1.827(2) . ?
P1B C1B 1.828(2) . ?
N1B C3B 1.462(3) . ?
N1B C2B 1.503(3) . ?
N1B H1NB 0.88(2) . ?
N2B C10B 1.325(3) . ?
N2B C11B 1.376(3) . ?
C1B C2B 1.514(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.371(3) . ?
C3B C11B 1.403(3) . ?
C4B C5B 1.407(3) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.355(4) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.416(3) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.407(3) . ?
C7B C11B 1.415(3) . ?
C8B C9B 1.360(4) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.404(3) . ?
C9B H9BA 0.9500 . ?
C10B H10B 0.9500 . ?
C12B C13B 1.386(3) . ?
C12B C17B 1.393(3) . ?
C13B C14B 1.387(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.378(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.373(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.384(3) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C23B 1.380(4) . ?
C18B C19B 1.400(4) . ?
C19B C20B 1.377(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.364(5) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.371(6) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.410(4) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
F1 B1 1.378(3) . ?
F2 B1 1.385(3) . ?
F3 B1 1.368(3) . ?
F4 B1 1.402(3) . ?
F5 B2 1.362(3) . ?
F6 B2 1.362(3) . ?
F7 B2 1.361(3) . ?
F8 B2 1.414(3) . ?
Cl1 C1S 1.746(4) . ?
Cl2 C1S 1.751(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2SA Cl3A 1.764(6) . ?
C2SA Cl4A 1.852(10) . ?
C2SA H2SA 0.9900 . ?
C2SA H2SB 0.9900 . ?
C2S Cl4 1.679(9) . ?
C2S Cl3 1.766(7) . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?

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
N2A Fe1A N2A 180.00(6) 2_866 . ?
N2A Fe1A N1A 96.85(7) 2_866 . ?
N2A Fe1A N1A 83.15(7) . . ?
N2A Fe1A N1A 83.15(7) 2_866 2_866 ?
N2A Fe1A N1A 96.85(7) . 2_866 ?
N1A Fe1A N1A 180.00(8) . 2_866 ?
N2A Fe1A P1A 90.83(5) 2_866 . ?
N2A Fe1A P1A 89.17(5) . . ?
N1A Fe1A P1A 85.00(5) . . ?
N1A Fe1A P1A 95.00(5) 2_866 . ?
N2A Fe1A P1A 89.17(5) 2_866 2_866 ?
N2A Fe1A P1A 90.83(5) . 2_866 ?
N1A Fe1A P1A 95.00(5) . 2_866 ?
N1A Fe1A P1A 85.00(5) 2_866 2_866 ?
P1A Fe1A P1A 180.0 . 2_866 ?
C18A P1A C12A 103.14(10) . . ?
C18A P1A C1A 106.80(10) . . ?
C12A P1A C1A 103.34(10) . . ?
C18A P1A Fe1A 116.85(7) . . ?
C12A P1A Fe1A 124.37(7) . . ?
C1A P1A Fe1A 100.34(7) . . ?
C3A N1A C2A 111.17(16) . . ?
C3A N1A Fe1A 107.36(13) . . ?
C2A N1A Fe1A 115.47(13) . . ?
C3A N1A H1NA 107.3(15) . . ?
C2A N1A H1NA 103.8(15) . . ?
Fe1A N1A H1NA 111.6(15) . . ?
C10A N2A C11A 117.03(18) . . ?
C10A N2A Fe1A 129.47(15) . . ?
C11A N2A Fe1A 113.23(13) . . ?
C2A C1A P1A 109.66(14) . . ?
C2A C1A H1AA 109.7 . . ?
P1A C1A H1AA 109.7 . . ?
C2A C1A H1AB 109.7 . . ?
P1A C1A H1AB 109.7 . . ?
H1AA C1A H1AB 108.2 . . ?
N1A C2A C1A 109.97(17) . . ?
N1A C2A H2AA 109.7 . . ?
C1A C2A H2AA 109.7 . . ?
N1A C2A H2AB 109.7 . . ?
C1A C2A H2AB 109.7 . . ?
H2AA C2A H2AB 108.2 . . ?
C4A C3A C11A 120.39(19) . . ?
C4A C3A N1A 123.6(2) . . ?
C11A C3A N1A 116.05(18) . . ?
C3A C4A C5A 119.8(2) . . ?
C3A C4A H4AA 120.1 . . ?
C5A C4A H4AA 120.1 . . ?
C6A C5A C4A 120.9(2) . . ?
C6A C5A H5AA 119.6 . . ?
C4A C5A H5AA 119.6 . . ?
C5A C6A C7A 120.5(2) . . ?
C5A C6A H6AA 119.7 . . ?
C7A C6A H6AA 119.7 . . ?
C8A C7A C11A 117.7(2) . . ?
C8A C7A C6A 124.1(2) . . ?
C11A C7A C6A 118.2(2) . . ?
C9A C8A C7A 118.9(2) . . ?
C9A C8A H8AA 120.6 . . ?
C7A C8A H8AA 120.6 . . ?
C8A C9A C10A 120.2(2) . . ?
C8A C9A H9AA 119.9 . . ?
C10A C9A H9AA 119.9 . . ?
N2A C10A C9A 123.2(2) . . ?
N2A C10A H10A 118.4 . . ?
C9A C10A H10A 118.4 . . ?
N2A C11A C3A 117.07(18) . . ?
N2A C11A C7A 122.76(19) . . ?
C3A C11A C7A 120.16(19) . . ?
C13A C12A C17A 118.3(2) . . ?
C13A C12A P1A 120.69(17) . . ?
C17A C12A P1A 120.99(19) . . ?
C12A C13A C14A 120.8(2) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C15A C14A C13A 120.4(3) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C16A C15A C14A 119.3(2) . . ?
C16A C15A H15A 120.4 . . ?
C14A C15A H15A 120.4 . . ?
C15A C16A C17A 121.1(3) . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C16A C17A C12A 120.0(3) . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C23A C18A C19A 118.7(2) . . ?
C23A C18A P1A 121.10(17) . . ?
C19A C18A P1A 119.93(17) . . ?
C20A C19A C18A 120.3(2) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C19A C20A C21A 120.4(2) . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A H20A 119.8 . . ?
C22A C21A C20A 119.6(2) . . ?
C22A C21A H21A 120.2 . . ?
C20A C21A H21A 120.2 . . ?
C21A C22A C23A 120.4(2) . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A C18A 120.6(2) . . ?
C22A C23A H23A 119.7 . . ?
C18A C23A H23A 119.7 . . ?
N2B Fe1B N2B 180.0 . 2_677 ?
N2B Fe1B N1B 83.39(7) . . ?
N2B Fe1B N1B 96.61(7) 2_677 . ?
N2B Fe1B N1B 96.61(7) . 2_677 ?
N2B Fe1B N1B 83.39(7) 2_677 2_677 ?
N1B Fe1B N1B 180.00(4) . 2_677 ?
N2B Fe1B P1B 88.56(5) . . ?
N2B Fe1B P1B 91.44(5) 2_677 . ?
N1B Fe1B P1B 84.43(5) . . ?
N1B Fe1B P1B 95.57(5) 2_677 . ?
N2B Fe1B P1B 91.44(5) . 2_677 ?
N2B Fe1B P1B 88.56(5) 2_677 2_677 ?
N1B Fe1B P1B 95.57(5) . 2_677 ?
N1B Fe1B P1B 84.43(5) 2_677 2_677 ?
P1B Fe1B P1B 180.0 . 2_677 ?
C18B P1B C12B 101.92(10) . . ?
C18B P1B C1B 106.74(11) . . ?
C12B P1B C1B 103.05(10) . . ?
C18B P1B Fe1B 116.77(7) . . ?
C12B P1B Fe1B 126.07(7) . . ?
C1B P1B Fe1B 100.15(7) . . ?
C3B N1B C2B 110.92(16) . . ?
C3B N1B Fe1B 107.84(13) . . ?
C2B N1B Fe1B 114.69(13) . . ?
C3B N1B H1NB 105.9(14) . . ?
C2B N1B H1NB 104.9(14) . . ?
Fe1B N1B H1NB 112.3(14) . . ?
C10B N2B C11B 117.21(18) . . ?
C10B N2B Fe1B 129.50(15) . . ?
C11B N2B Fe1B 113.19(13) . . ?
C2B C1B P1B 108.16(15) . . ?
C2B C1B H1BA 110.1 . . ?
P1B C1B H1BA 110.1 . . ?
C2B C1B H1BB 110.1 . . ?
P1B C1B H1BB 110.1 . . ?
H1BA C1B H1BB 108.4 . . ?
N1B C2B C1B 109.10(17) . . ?
N1B C2B H2BA 109.9 . . ?
C1B C2B H2BA 109.9 . . ?
N1B C2B H2BB 109.9 . . ?
C1B C2B H2BB 109.9 . . ?
H2BA C2B H2BB 108.3 . . ?
C4B C3B C11B 120.4(2) . . ?
C4B C3B N1B 123.4(2) . . ?
C11B C3B N1B 116.12(18) . . ?
C3B C4B C5B 119.4(2) . . ?
C3B C4B H4BA 120.3 . . ?
C5B C4B H4BA 120.3 . . ?
C6B C5B C4B 121.3(2) . . ?
C6B C5B H5BA 119.3 . . ?
C4B C5B H5BA 119.3 . . ?
C5B C6B C7B 120.6(2) . . ?
C5B C6B H6BA 119.7 . . ?
C7B C6B H6BA 119.7 . . ?
C8B C7B C11B 117.6(2) . . ?
C8B C7B C6B 124.5(2) . . ?
C11B C7B C6B 117.9(2) . . ?
C9B C8B C7B 119.2(2) . . ?
C9B C8B H8BA 120.4 . . ?
C7B C8B H8BA 120.4 . . ?
C8B C9B C10B 119.9(2) . . ?
C8B C9B H9BA 120.1 . . ?
C10B C9B H9BA 120.1 . . ?
N2B C10B C9B 123.3(2) . . ?
N2B C10B H10B 118.4 . . ?
C9B C10B H10B 118.4 . . ?
N2B C11B C3B 117.23(18) . . ?
N2B C11B C7B 122.6(2) . . ?
C3B C11B C7B 120.2(2) . . ?
C13B C12B C17B 118.5(2) . . ?
C13B C12B P1B 121.16(17) . . ?
C17B C12B P1B 120.30(18) . . ?
C12B C13B C14B 120.8(2) . . ?
C12B C13B H13B 119.6 . . ?
C14B C13B H13B 119.6 . . ?
C15B C14B C13B 119.8(3) . . ?
C15B C14B H14B 120.1 . . ?
C13B C14B H14B 120.1 . . ?
C16B C15B C14B 120.2(2) . . ?
C16B C15B H15B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C15B C16B C17B 120.2(2) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C16B C17B C12B 120.5(2) . . ?
C16B C17B H17B 119.8 . . ?
C12B C17B H17B 119.8 . . ?
C23B C18B C19B 119.1(2) . . ?
C23B C18B P1B 123.4(2) . . ?
C19B C18B P1B 117.40(19) . . ?
C20B C19B C18B 120.9(3) . . ?
C20B C19B H19B 119.6 . . ?
C18B C19B H19B 119.6 . . ?
C21B C20B C19B 119.6(3) . . ?
C21B C20B H20B 120.2 . . ?
C19B C20B H20B 120.2 . . ?
C20B C21B C22B 121.0(3) . . ?
C20B C21B H21B 119.5 . . ?
C22B C21B H21B 119.5 . . ?
C21B C22B C23B 120.0(3) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C18B C23B C22B 119.3(3) . . ?
C18B C23B H23B 120.4 . . ?
C22B C23B H23B 120.4 . . ?
F3 B1 F1 110.2(2) . . ?
F3 B1 F2 110.5(2) . . ?
F1 B1 F2 109.2(2) . . ?
F3 B1 F4 109.1(2) . . ?
F1 B1 F4 109.8(2) . . ?
F2 B1 F4 108.0(2) . . ?
F7 B2 F5 110.5(2) . . ?
F7 B2 F6 110.5(2) . . ?
F5 B2 F6 108.6(2) . . ?
F7 B2 F8 109.6(2) . . ?
F5 B2 F8 108.5(2) . . ?
F6 B2 F8 109.0(2) . . ?
Cl1 C1S Cl2 112.75(18) . . ?
Cl1 C1S H1SA 109.0 . . ?
Cl2 C1S H1SA 109.0 . . ?
Cl1 C1S H1SB 109.0 . . ?
Cl2 C1S H1SB 109.0 . . ?
H1SA C1S H1SB 107.8 . . ?
Cl3A C2SA Cl4A 106.9(3) . . ?
Cl3A C2SA H2SA 110.3 . . ?
Cl4A C2SA H2SA 110.3 . . ?
Cl3A C2SA H2SB 110.3 . . ?
Cl4A C2SA H2SB 110.3 . . ?
H2SA C2SA H2SB 108.6 . . ?
Cl4 C2S Cl3 114.2(4) . . ?
Cl4 C2S H2SC 108.7 . . ?
Cl3 C2S H2SC 108.7 . . ?
Cl4 C2S H2SD 108.7 . . ?
Cl3 C2S H2SD 108.7 . . ?
H2SC C2S H2SD 107.6 . . ?

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
C18A P1A C1A C2A -91.95(16) . . . . ?
C12A P1A C1A C2A 159.65(15) . . . . ?
Fe1A P1A C1A C2A 30.37(15) . . . . ?
C3A N1A C2A C1A -78.0(2) . . . . ?
Fe1A N1A C2A C1A 44.6(2) . . . . ?
P1A C1A C2A N1A -48.2(2) . . . . ?
C2A N1A C3A C4A -67.1(3) . . . . ?
Fe1A N1A C3A C4A 165.72(17) . . . . ?
C2A N1A C3A C11A 112.4(2) . . . . ?
Fe1A N1A C3A C11A -14.8(2) . . . . ?
C11A C3A C4A C5A -0.2(3) . . . . ?
N1A C3A C4A C5A 179.26(19) . . . . ?
C3A C4A C5A C6A -2.2(3) . . . . ?
C4A C5A C6A C7A 1.8(3) . . . . ?
C5A C6A C7A C8A -179.2(2) . . . . ?
C5A C6A C7A C11A 0.9(3) . . . . ?
C11A C7A C8A C9A -0.2(3) . . . . ?
C6A C7A C8A C9A 180.0(2) . . . . ?
C7A C8A C9A C10A 2.5(3) . . . . ?
C11A N2A C10A C9A -2.8(3) . . . . ?
Fe1A N2A C10A C9A 170.83(16) . . . . ?
C8A C9A C10A N2A -1.0(3) . . . . ?
C10A N2A C11A C3A -175.45(18) . . . . ?
Fe1A N2A C11A C3A 9.9(2) . . . . ?
C10A N2A C11A C7A 5.2(3) . . . . ?
Fe1A N2A C11A C7A -169.44(16) . . . . ?
C4A C3A C11A N2A -176.44(19) . . . . ?
N1A C3A C11A N2A 4.1(3) . . . . ?
C4A C3A C11A C7A 2.9(3) . . . . ?
N1A C3A C11A C7A -176.59(18) . . . . ?
C8A C7A C11A N2A -3.8(3) . . . . ?
C6A C7A C11A N2A 176.05(19) . . . . ?
C8A C7A C11A C3A 176.93(19) . . . . ?
C6A C7A C11A C3A -3.2(3) . . . . ?
C18A P1A C12A C13A 88.7(2) . . . . ?
C1A P1A C12A C13A -160.19(18) . . . . ?
Fe1A P1A C12A C13A -47.5(2) . . . . ?
C18A P1A C12A C17A -90.1(2) . . . . ?
C1A P1A C12A C17A 21.1(2) . . . . ?
Fe1A P1A C12A C17A 133.74(18) . . . . ?
C17A C12A C13A C14A 0.5(3) . . . . ?
P1A C12A C13A C14A -178.25(17) . . . . ?
C12A C13A C14A C15A -0.5(4) . . . . ?
C13A C14A C15A C16A -0.1(4) . . . . ?
C14A C15A C16A C17A 0.5(4) . . . . ?
C15A C16A C17A C12A -0.5(4) . . . . ?
C13A C12A C17A C16A -0.1(4) . . . . ?
P1A C12A C17A C16A 178.7(2) . . . . ?
C12A P1A C18A C23A 142.89(18) . . . . ?
C1A P1A C18A C23A 34.3(2) . . . . ?
Fe1A P1A C18A C23A -76.93(19) . . . . ?
C12A P1A C18A C19A -43.4(2) . . . . ?
C1A P1A C18A C19A -151.94(18) . . . . ?
Fe1A P1A C18A C19A 96.77(18) . . . . ?
C23A C18A C19A C20A -0.6(3) . . . . ?
P1A C18A C19A C20A -174.49(18) . . . . ?
C18A C19A C20A C21A -0.3(4) . . . . ?
C19A C20A C21A C22A 0.9(4) . . . . ?
C20A C21A C22A C23A -0.7(4) . . . . ?
C21A C22A C23A C18A -0.2(4) . . . . ?
C19A C18A C23A C22A 0.9(3) . . . . ?
P1A C18A C23A C22A 174.68(18) . . . . ?
C18B P1B C1B C2B -89.95(16) . . . . ?
C12B P1B C1B C2B 163.12(15) . . . . ?
Fe1B P1B C1B C2B 32.17(15) . . . . ?
C3B N1B C2B C1B -73.2(2) . . . . ?
Fe1B N1B C2B C1B 49.2(2) . . . . ?
P1B C1B C2B N1B -52.2(2) . . . . ?
C2B N1B C3B C4B -66.6(3) . . . . ?
Fe1B N1B C3B C4B 167.05(17) . . . . ?
C2B N1B C3B C11B 113.7(2) . . . . ?
Fe1B N1B C3B C11B -12.7(2) . . . . ?
C11B C3B C4B C5B -0.1(3) . . . . ?
N1B C3B C4B C5B -179.79(19) . . . . ?
C3B C4B C5B C6B -2.2(3) . . . . ?
C4B C5B C6B C7B 2.0(4) . . . . ?
C5B C6B C7B C8B -180.0(2) . . . . ?
C5B C6B C7B C11B 0.5(3) . . . . ?
C11B C7B C8B C9B -1.6(3) . . . . ?
C6B C7B C8B C9B 178.8(2) . . . . ?
C7B C8B C9B C10B 4.4(3) . . . . ?
C11B N2B C10B C9B -3.3(3) . . . . ?
Fe1B N2B C10B C9B 172.74(16) . . . . ?
C8B C9B C10B N2B -2.0(4) . . . . ?
C10B N2B C11B C3B -175.27(18) . . . . ?
Fe1B N2B C11B C3B 8.1(2) . . . . ?
C10B N2B C11B C7B 6.1(3) . . . . ?
Fe1B N2B C11B C7B -170.52(16) . . . . ?
C4B C3B C11B N2B -176.09(19) . . . . ?
N1B C3B C11B N2B 3.6(3) . . . . ?
C4B C3B C11B C7B 2.5(3) . . . . ?
N1B C3B C11B C7B -177.72(18) . . . . ?
C8B C7B C11B N2B -3.8(3) . . . . ?
C6B C7B C11B N2B 175.83(19) . . . . ?
C8B C7B C11B C3B 177.7(2) . . . . ?
C6B C7B C11B C3B -2.7(3) . . . . ?
C18B P1B C12B C13B 96.5(2) . . . . ?
C1B P1B C12B C13B -152.94(19) . . . . ?
Fe1B P1B C12B C13B -39.8(2) . . . . ?
C18B P1B C12B C17B -82.7(2) . . . . ?
C1B P1B C12B C17B 27.9(2) . . . . ?
Fe1B P1B C12B C17B 140.99(16) . . . . ?
C17B C12B C13B C14B -0.4(4) . . . . ?
P1B C12B C13B C14B -179.6(2) . . . . ?
C12B C13B C14B C15B -0.3(4) . . . . ?
C13B C14B C15B C16B 0.9(4) . . . . ?
C14B C15B C16B C17B -0.9(4) . . . . ?
C15B C16B C17B C12B 0.2(4) . . . . ?
C13B C12B C17B C16B 0.5(4) . . . . ?
P1B C12B C17B C16B 179.7(2) . . . . ?
C12B P1B C18B C23B 122.5(2) . . . . ?
C1B P1B C18B C23B 14.8(2) . . . . ?
Fe1B P1B C18B C23B -96.2(2) . . . . ?
C12B P1B C18B C19B -61.45(19) . . . . ?
C1B P1B C18B C19B -169.18(17) . . . . ?
Fe1B P1B C18B C19B 79.85(18) . . . . ?
C23B C18B C19B C20B 1.4(4) . . . . ?
P1B C18B C19B C20B -174.81(19) . . . . ?
C18B C19B C20B C21B 0.5(4) . . . . ?
C19B C20B C21B C22B -2.6(5) . . . . ?
C20B C21B C22B C23B 2.9(5) . . . . ?
C19B C18B C23B C22B -1.1(4) . . . . ?
P1B C18B C23B C22B 174.9(2) . . . . ?
C21B C22B C23B C18B -1.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1NA F8 0.92(2) 2.18(2) 2.957(2) 141(2) . yes
N1B H1NB F4 0.88(2) 2.17(2) 2.910(2) 141.8(19) . yes

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_d2079_a
_database_code_depnum_ccdc_archive 'CCDC 2129765'
loop_
_audit_author_name
_audit_author_address
'Alan Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C32 H12 B F24), C46 H42 Fe N4 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C112 H70 B2 Cl4 F48 Fe N4 P2'
_chemical_formula_weight         2664.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.6141(4)
_cell_length_b                   18.3139(6)
_cell_length_c                   24.3958(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.214(2)
_cell_angle_gamma                90
_cell_volume                     5612.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9613
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      65.26

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.404
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5307
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            161070
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         66.179
_diffrn_reflns_theta_full        66.179
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             9636
_reflns_number_gt                8745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       APEX3
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+7.2211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     diff
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9636
_refine_ls_number_parameters     850
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.02054(13) Uani 1 2 d S . P . .
P1 P 0.37344(5) 0.43495(3) 0.54421(2) 0.02561(15) Uani 1 1 d . . . . .
N1 N 0.37153(16) 0.55282(12) 0.46062(9) 0.0295(5) Uani 1 1 d . . . . .
H1N H 0.380(2) 0.6041(18) 0.4576(12) 0.035 Uiso 1 1 d . U . . .
N2 N 0.48155(16) 0.43394(11) 0.43622(8) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.2526(2) 0.47086(15) 0.50621(11) 0.0332(6) Uani 1 1 d . . . . .
H1A H 0.234225 0.440902 0.472915 0.040 Uiso 1 1 calc R U . . .
H1B H 0.192483 0.468425 0.529560 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2707(2) 0.54873(16) 0.48987(12) 0.0370(6) Uani 1 1 d . . . . .
H2A H 0.277663 0.580195 0.523002 0.044 Uiso 1 1 calc R U . . .
H2B H 0.209400 0.566286 0.465179 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3536(2) 0.52356(15) 0.40510(11) 0.0334(6) Uani 1 1 d . . . . .
C4 C 0.2855(2) 0.55455(19) 0.36459(13) 0.0477(8) Uani 1 1 d . . . . .
H4A H 0.247522 0.597824 0.371665 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2728(3) 0.5213(2) 0.31240(13) 0.0567(9) Uani 1 1 d . . . . .
H5A H 0.226376 0.543106 0.284201 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3241(3) 0.4597(2) 0.30131(12) 0.0529(9) Uani 1 1 d . . . . .
H6A H 0.312117 0.437976 0.265937 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3962(2) 0.42677(17) 0.34208(11) 0.0415(7) Uani 1 1 d . . . . .
C8 C 0.4560(3) 0.36350(18) 0.33354(12) 0.0495(8) Uani 1 1 d . . . . .
H8A H 0.450261 0.340128 0.298632 0.059 Uiso 1 1 calc R U . . .
C9 C 0.5223(3) 0.33614(16) 0.37583(12) 0.0444(7) Uani 1 1 d . . . . .
H9A H 0.561369 0.292591 0.371142 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5320(2) 0.37298(15) 0.42615(12) 0.0363(6) Uani 1 1 d . . . . .
H10A H 0.578083 0.352713 0.455166 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4104(2) 0.46039(15) 0.39444(10) 0.0315(6) Uani 1 1 d . . . . .
C12 C 0.3635(2) 0.45664(15) 0.61651(11) 0.0338(6) Uani 1 1 d . . . . .
C13 C 0.2872(3) 0.50441(17) 0.63329(13) 0.0477(8) Uani 1 1 d . . . . .
H13A H 0.236079 0.525240 0.606843 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2856(4) 0.5218(2) 0.68880(16) 0.0678(11) Uani 1 1 d . . . . .
H14A H 0.233835 0.554938 0.700099 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3587(4) 0.4912(2) 0.72722(15) 0.0748(14) Uani 1 1 d . . . . .
H15A H 0.356507 0.502730 0.765066 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4347(3) 0.4443(2) 0.71154(13) 0.0596(10) Uani 1 1 d . . . . .
H16A H 0.484889 0.423324 0.738415 0.071 Uiso 1 1 calc R U . . .
C17 C 0.4384(3) 0.42731(17) 0.65612(11) 0.0427(7) Uani 1 1 d . . . . .
H17A H 0.492202 0.395573 0.645198 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3543(2) 0.33571(14) 0.53965(10) 0.0304(5) Uani 1 1 d . . . . .
C19 C 0.3514(3) 0.29090(16) 0.58553(12) 0.0419(7) Uani 1 1 d . . . . .
H19A H 0.357758 0.311833 0.621307 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3392(3) 0.21585(17) 0.57955(13) 0.0531(8) Uani 1 1 d . . . . .
H20A H 0.338137 0.185795 0.611234 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3286(3) 0.18479(17) 0.52796(14) 0.0523(8) Uani 1 1 d . . . . .
H21A H 0.320962 0.133390 0.524095 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3291(3) 0.22835(17) 0.48197(13) 0.0461(7) Uani 1 1 d . . . . .
H22A H 0.320530 0.207149 0.446298 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3420(2) 0.30314(15) 0.48782(11) 0.0371(6) Uani 1 1 d . . . . .
H23A H 0.342544 0.332795 0.455893 0.045 Uiso 1 1 calc R U . . .
F1 F -0.4068(3) 0.9757(3) 0.3497(3) 0.094(2) Uani 0.626(7) 1 d . U P A 1
F1A F -0.3687(5) 0.9723(4) 0.4016(4) 0.071(3) Uani 0.374(7) 1 d . U P A 2
F2 F -0.3473(3) 1.0287(6) 0.42220(16) 0.099(2) Uani 0.626(7) 1 d . U P A 1
F2A F -0.3673(7) 1.0846(5) 0.4069(5) 0.093(3) Uani 0.374(7) 1 d . U P A 2
F3 F -0.4099(4) 1.0888(3) 0.3539(3) 0.0855(19) Uani 0.626(7) 1 d . U P A 1
F3A F -0.4270(5) 1.0343(9) 0.3352(3) 0.097(3) Uani 0.374(7) 1 d . U P A 2
F4 F 0.03520(19) 1.16615(13) 0.28352(18) 0.1373(16) Uani 1 1 d . . . . .
F5 F -0.1081(3) 1.16935(12) 0.22991(9) 0.0978(10) Uani 1 1 d . . . . .
F6 F -0.0965(2) 1.22509(9) 0.30518(9) 0.0696(6) Uani 1 1 d . . . . .
F7 F 0.3386(4) 1.06510(16) 0.40380(12) 0.1438(17) Uani 1 1 d . . . . .
F8 F 0.43124(18) 0.97884(19) 0.44006(13) 0.1149(12) Uani 1 1 d . . . . .
F9 F 0.28507(18) 1.00309(15) 0.46749(9) 0.0812(8) Uani 1 1 d . . . . .
F10 F 0.3381(2) 0.72693(12) 0.30723(11) 0.0916(9) Uani 1 1 d . . . . .
F11 F 0.45552(16) 0.80664(16) 0.29435(11) 0.0920(9) Uani 1 1 d . . . . .
F12 F 0.32524(18) 0.79079(13) 0.23509(8) 0.0692(6) Uani 1 1 d . . . . .
F13 F -0.1054(4) 0.9123(3) 0.54108(13) 0.1022(18) Uani 0.828(6) 1 d . U P B 1
F13A F -0.1155(17) 0.8465(13) 0.5655(6) 0.087(5) Uani 0.172(6) 1 d . U P B 2
F14 F -0.0381(6) 0.81747(18) 0.58047(11) 0.0944(16) Uani 0.828(6) 1 d . U P B 1
F14A F 0.0448(18) 0.8391(13) 0.5742(6) 0.092(5) Uani 0.172(6) 1 d . U P B 2
F15 F 0.0599(3) 0.8998(2) 0.55227(11) 0.0767(11) Uani 0.828(6) 1 d . U P B 1
F15A F -0.029(2) 0.9324(8) 0.5423(5) 0.070(4) Uani 0.172(6) 1 d . U P B 2
F16 F -0.10725(14) 0.61279(9) 0.39823(8) 0.0543(5) Uani 1 1 d . . . . .
F17 F 0.00160(16) 0.60367(9) 0.47025(7) 0.0523(5) Uani 1 1 d . . . . .
F18 F 0.05991(14) 0.61927(9) 0.39158(7) 0.0490(4) Uani 1 1 d . . . . .
F19 F -0.24113(16) 0.65771(10) 0.24097(13) 0.0873(8) Uani 1 1 d . . . . .
F20 F -0.33328(17) 0.70851(13) 0.17368(9) 0.0714(6) Uani 1 1 d . . . . .
F21 F -0.35635(14) 0.73770(10) 0.25637(8) 0.0557(5) Uani 1 1 d . . . . .
F22 F -0.0462(3) 0.95550(10) 0.11950(8) 0.0952(10) Uani 1 1 d . . . . .
F23 F 0.05281(15) 0.86171(14) 0.11476(8) 0.0709(6) Uani 1 1 d . . . . .
F24 F -0.10466(15) 0.86107(12) 0.07698(6) 0.0578(5) Uani 1 1 d . . . . .
C31 C -0.07826(19) 0.96925(13) 0.33476(9) 0.0238(5) Uani 1 1 d . . . . .
C32 C -0.1799(2) 0.97132(14) 0.35361(10) 0.0276(5) Uani 1 1 d . . . . .
H32A H -0.206848 0.928405 0.369238 0.033 Uiso 1 1 calc R U . . .
C33 C -0.2425(2) 1.03359(14) 0.35032(10) 0.0305(5) Uani 1 1 d . . . . .
C34 C -0.2067(2) 1.09730(14) 0.32773(10) 0.0317(6) Uani 1 1 d . . . . .
H34A H -0.249305 1.140138 0.325367 0.038 Uiso 1 1 calc R U . . .
C35 C -0.1067(2) 1.09656(13) 0.30872(10) 0.0303(5) Uani 1 1 d . . . . .
C36 C -0.0439(2) 1.03403(13) 0.31213(10) 0.0267(5) Uani 1 1 d . . . . .
H36A H 0.024353 1.035498 0.298632 0.032 Uiso 1 1 calc R U . . .
C37 C -0.3507(2) 1.03180(17) 0.37083(12) 0.0421(7) Uani 1 1 d . . . . .
C38 C -0.0684(3) 1.16361(16) 0.28216(14) 0.0477(8) Uani 1 1 d . . . . .
C41 C 0.11548(19) 0.90028(13) 0.33358(9) 0.0241(5) Uani 1 1 d . . . . .
C42 C 0.1706(2) 0.94896(14) 0.37057(10) 0.0286(5) Uani 1 1 d . . . . .
H42A H 0.131194 0.983935 0.389084 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2806(2) 0.94764(15) 0.38095(10) 0.0329(6) Uani 1 1 d . . . . .
C44 C 0.3416(2) 0.89773(15) 0.35451(11) 0.0340(6) Uani 1 1 d . . . . .
H44A H 0.416806 0.896450 0.361795 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2892(2) 0.84987(14) 0.31717(10) 0.0312(6) Uani 1 1 d . . . . .
C46 C 0.1788(2) 0.85138(13) 0.30704(10) 0.0273(5) Uani 1 1 d . . . . .
H46A H 0.145267 0.817981 0.281174 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3342(2) 0.9993(2) 0.42180(14) 0.0525(9) Uani 1 1 d . . . . .
C48 C 0.3516(2) 0.79410(17) 0.28894(13) 0.0446(7) Uani 1 1 d . . . . .
C51 C -0.02744(18) 0.84032(13) 0.38556(9) 0.0237(5) Uani 1 1 d . . . . .
C52 C -0.03225(19) 0.87035(14) 0.43805(10) 0.0279(5) Uani 1 1 d . . . . .
H52A H -0.036590 0.921870 0.441806 0.033 Uiso 1 1 calc R U . . .
C53 C -0.0308(2) 0.82699(15) 0.48470(10) 0.0312(6) Uani 1 1 d . . . . .
C54 C -0.0264(2) 0.75144(14) 0.48125(10) 0.0312(6) Uani 1 1 d . . . . .
H54A H -0.027061 0.721782 0.513164 0.037 Uiso 1 1 calc R U . . .
C55 C -0.02096(18) 0.72081(13) 0.42977(10) 0.0262(5) Uani 1 1 d . . . . .
C56 C -0.02024(18) 0.76449(13) 0.38292(9) 0.0245(5) Uani 1 1 d . . . . .
H56A H -0.014673 0.741885 0.348254 0.029 Uiso 1 1 calc R U . . .
C57 C -0.0301(3) 0.86311(18) 0.53982(11) 0.0449(7) Uani 1 1 d . . . . .
C58 C -0.0168(2) 0.64023(14) 0.42273(11) 0.0324(6) Uani 1 1 d . . . . .
C61 C -0.06686(19) 0.85586(12) 0.27430(10) 0.0249(5) Uani 1 1 d . . . . .
C62 C -0.15069(19) 0.80552(13) 0.27133(10) 0.0275(5) Uani 1 1 d . . . . .
H62A H -0.176091 0.788665 0.304560 0.033 Uiso 1 1 calc R U . . .
C63 C -0.1981(2) 0.77932(14) 0.22162(11) 0.0322(6) Uani 1 1 d . . . . .
C64 C -0.1651(2) 0.80355(14) 0.17192(11) 0.0336(6) Uani 1 1 d . . . . .
H64A H -0.196877 0.785478 0.137791 0.040 Uiso 1 1 calc R U . . .
C65 C -0.0844(2) 0.85493(14) 0.17388(10) 0.0301(5) Uani 1 1 d . . . . .
C66 C -0.0358(2) 0.88016(13) 0.22375(9) 0.0262(5) Uani 1 1 d . . . . .
H66A H 0.020051 0.914908 0.223518 0.031 Uiso 1 1 calc R U . . .
C67 C -0.2815(2) 0.72085(16) 0.22298(14) 0.0437(7) Uani 1 1 d . . . . .
C68 C -0.0458(2) 0.88319(15) 0.12211(11) 0.0391(6) Uani 1 1 d . . . . .
B1 B -0.0144(2) 0.89191(14) 0.33174(11) 0.0240(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3733(3) 0.7535(4) 0.4541(3) 0.0720(16) Uani 0.44(3) 1 d . . P C 1
C1S C 0.2653(4) 0.7963(3) 0.4867(2) 0.0898(15) Uani 0.44(3) 1 d . . P C 1
H1SA H 0.284769 0.847444 0.496070 0.108 Uiso 0.44(3) 1 calc R U P C 1
H1SB H 0.200658 0.797054 0.460503 0.108 Uiso 0.44(3) 1 calc R U P C 1
Cl1A Cl 0.334(2) 0.7450(5) 0.4464(4) 0.132(4) Uani 0.56(3) 1 d . . P C 2
C1SA C 0.2653(4) 0.7963(3) 0.4867(2) 0.0898(15) Uani 0.56(3) 1 d . . P C 2
H1SC H 0.197651 0.811375 0.466109 0.108 Uiso 0.56(3) 1 calc R U P C 2
H1SD H 0.306558 0.840969 0.497040 0.108 Uiso 0.56(3) 1 calc R U P C 2
Cl2 Cl 0.23711(9) 0.75007(6) 0.54681(5) 0.0828(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.968(2) 3_666 ?
Fe1 N2 1.968(2) . ?
Fe1 N1 2.050(2) 3_666 ?
Fe1 N1 2.050(2) . ?
Fe1 P1 2.3331(6) 3_666 ?
Fe1 P1 2.3332(6) . ?
P1 C12 1.823(3) . ?
P1 C1 1.833(3) . ?
P1 C18 1.836(3) . ?
N1 C3 1.455(3) . ?
N1 C2 1.516(3) . ?
N1 H1N 0.95(3) . ?
N2 C10 1.319(3) . ?
N2 C11 1.383(3) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.372(4) . ?
C3 C11 1.397(4) . ?
C4 C5 1.408(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.339(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.420(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(5) . ?
C7 C11 1.415(4) . ?
C8 C9 1.363(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C17 1.396(4) . ?
C13 C14 1.393(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.374(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.367(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(4) . ?
C18 C23 1.394(4) . ?
C19 C20 1.389(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
F1 C37 1.325(5) . ?
F1A C37 1.354(6) . ?
F2 C37 1.251(5) . ?
F2A C37 1.338(7) . ?
F3 C37 1.327(5) . ?
F3A C37 1.238(7) . ?
F4 C38 1.304(4) . ?
F5 C38 1.331(4) . ?
F6 C38 1.321(4) . ?
F7 C47 1.286(5) . ?
F8 C47 1.318(4) . ?
F9 C47 1.326(4) . ?
F10 C48 1.325(4) . ?
F11 C48 1.326(4) . ?
F12 C48 1.327(4) . ?
F13 C57 1.311(4) . ?
F13A C57 1.329(16) . ?
F14 C57 1.308(4) . ?
F14A C57 1.283(15) . ?
F15 C57 1.331(4) . ?
F15A C57 1.271(14) . ?
F16 C58 1.337(3) . ?
F17 C58 1.341(3) . ?
F18 C58 1.340(3) . ?
F19 C67 1.323(3) . ?
F20 C67 1.334(4) . ?
F21 C67 1.338(4) . ?
F22 C68 1.326(3) . ?
F23 C68 1.333(4) . ?
F24 C68 1.334(3) . ?
C31 C36 1.394(3) . ?
C31 C32 1.401(3) . ?
C31 B1 1.635(4) . ?
C32 C33 1.386(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.384(4) . ?
C33 C37 1.495(4) . ?
C34 C35 1.382(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C38 1.490(4) . ?
C36 H36A 0.9500 . ?
C41 C46 1.397(3) . ?
C41 C42 1.407(3) . ?
C41 B1 1.642(4) . ?
C42 C43 1.388(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(4) . ?
C43 C47 1.491(4) . ?
C44 C45 1.387(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.393(4) . ?
C45 C48 1.495(4) . ?
C46 H46A 0.9500 . ?
C51 C56 1.393(3) . ?
C51 C52 1.400(3) . ?
C51 B1 1.638(3) . ?
C52 C53 1.386(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.388(4) . ?
C53 C57 1.498(4) . ?
C54 C55 1.383(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.396(3) . ?
C55 C58 1.487(4) . ?
C56 H56A 0.9500 . ?
C61 C66 1.400(3) . ?
C61 C62 1.400(3) . ?
C61 B1 1.634(3) . ?
C62 C63 1.388(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.390(4) . ?
C63 C67 1.504(4) . ?
C64 C65 1.384(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.391(3) . ?
C65 C68 1.487(4) . ?
C66 H66A 0.9500 . ?
Cl1 C1S 1.818(8) . ?
C1S Cl2 1.756(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl1A C1SA 1.660(9) . ?
C1SA Cl2 1.756(5) . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?

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
N2 Fe1 N2 180.0 3_666 . ?
N2 Fe1 N1 83.56(9) 3_666 3_666 ?
N2 Fe1 N1 96.44(9) . 3_666 ?
N2 Fe1 N1 96.44(9) 3_666 . ?
N2 Fe1 N1 83.56(9) . . ?
N1 Fe1 N1 180.00(7) 3_666 . ?
N2 Fe1 P1 90.85(6) 3_666 3_666 ?
N2 Fe1 P1 89.15(6) . 3_666 ?
N1 Fe1 P1 84.99(6) 3_666 3_666 ?
N1 Fe1 P1 95.01(6) . 3_666 ?
N2 Fe1 P1 89.15(6) 3_666 . ?
N2 Fe1 P1 90.85(6) . . ?
N1 Fe1 P1 95.01(6) 3_666 . ?
N1 Fe1 P1 84.99(6) . . ?
P1 Fe1 P1 180.00(2) 3_666 . ?
C12 P1 C1 106.51(13) . . ?
C12 P1 C18 104.71(12) . . ?
C1 P1 C18 103.05(12) . . ?
C12 P1 Fe1 116.48(8) . . ?
C1 P1 Fe1 98.95(9) . . ?
C18 P1 Fe1 124.71(9) . . ?
C3 N1 C2 110.8(2) . . ?
C3 N1 Fe1 108.17(16) . . ?
C2 N1 Fe1 114.66(16) . . ?
C3 N1 H1N 107.5(17) . . ?
C2 N1 H1N 100.7(18) . . ?
Fe1 N1 H1N 114.8(18) . . ?
C10 N2 C11 116.8(2) . . ?
C10 N2 Fe1 130.04(19) . . ?
C11 N2 Fe1 112.93(17) . . ?
C2 C1 P1 109.56(17) . . ?
C2 C1 H1A 109.8 . . ?
P1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
P1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 N1 109.0(2) . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
N1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C11 120.4(3) . . ?
C4 C3 N1 123.5(3) . . ?
C11 C3 N1 116.1(2) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C11 117.8(3) . . ?
C8 C7 C6 124.3(3) . . ?
C11 C7 C6 117.9(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 124.6(3) . . ?
N2 C10 H10A 117.7 . . ?
C9 C10 H10A 117.7 . . ?
N2 C11 C3 117.5(2) . . ?
N2 C11 C7 122.2(3) . . ?
C3 C11 C7 120.2(2) . . ?
C13 C12 C17 118.8(3) . . ?
C13 C12 P1 122.2(2) . . ?
C17 C12 P1 119.0(2) . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C19 C18 C23 117.9(2) . . ?
C19 C18 P1 123.3(2) . . ?
C23 C18 P1 118.8(2) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 H23A 119.4 . . ?
C18 C23 H23A 119.4 . . ?
C36 C31 C32 115.7(2) . . ?
C36 C31 B1 123.2(2) . . ?
C32 C31 B1 120.5(2) . . ?
C33 C32 C31 122.5(2) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 C37 119.5(2) . . ?
C32 C33 C37 119.7(2) . . ?
C35 C34 C33 117.8(2) . . ?
C35 C34 H34A 121.1 . . ?
C33 C34 H34A 121.1 . . ?
C34 C35 C36 121.3(2) . . ?
C34 C35 C38 118.7(2) . . ?
C36 C35 C38 119.9(2) . . ?
C35 C36 C31 121.9(2) . . ?
C35 C36 H36A 119.0 . . ?
C31 C36 H36A 119.0 . . ?
F2 C37 F1 108.8(5) . . ?
F2 C37 F3 108.3(5) . . ?
F1 C37 F3 102.9(4) . . ?
F3A C37 F2A 106.1(8) . . ?
F3A C37 F1A 105.1(7) . . ?
F2A C37 F1A 100.0(6) . . ?
F3A C37 C33 116.0(4) . . ?
F2 C37 C33 112.8(3) . . ?
F1 C37 C33 111.0(3) . . ?
F3 C37 C33 112.5(3) . . ?
F2A C37 C33 114.0(4) . . ?
F1A C37 C33 114.0(3) . . ?
F4 C38 F6 105.4(3) . . ?
F4 C38 F5 108.1(3) . . ?
F6 C38 F5 104.3(3) . . ?
F4 C38 C35 112.5(3) . . ?
F6 C38 C35 114.0(3) . . ?
F5 C38 C35 111.9(3) . . ?
C46 C41 C42 115.7(2) . . ?
C46 C41 B1 122.6(2) . . ?
C42 C41 B1 120.7(2) . . ?
C43 C42 C41 122.3(2) . . ?
C43 C42 H42A 118.9 . . ?
C41 C42 H42A 118.9 . . ?
C42 C43 C44 120.8(2) . . ?
C42 C43 C47 119.8(2) . . ?
C44 C43 C47 119.4(2) . . ?
C45 C44 C43 118.0(2) . . ?
C45 C44 H44A 121.0 . . ?
C43 C44 H44A 121.0 . . ?
C44 C45 C46 120.8(2) . . ?
C44 C45 C48 119.7(2) . . ?
C46 C45 C48 119.5(2) . . ?
C45 C46 C41 122.3(2) . . ?
C45 C46 H46A 118.8 . . ?
C41 C46 H46A 118.8 . . ?
F7 C47 F8 108.3(3) . . ?
F7 C47 F9 106.0(3) . . ?
F8 C47 F9 102.8(3) . . ?
F7 C47 C43 113.4(3) . . ?
F8 C47 C43 113.4(3) . . ?
F9 C47 C43 112.1(3) . . ?
F10 C48 F11 106.5(3) . . ?
F10 C48 F12 105.2(3) . . ?
F11 C48 F12 105.3(3) . . ?
F10 C48 C45 113.0(2) . . ?
F11 C48 C45 113.1(3) . . ?
F12 C48 C45 113.1(2) . . ?
C56 C51 C52 116.2(2) . . ?
C56 C51 B1 121.7(2) . . ?
C52 C51 B1 121.5(2) . . ?
C53 C52 C51 121.8(2) . . ?
C53 C52 H52A 119.1 . . ?
C51 C52 H52A 119.1 . . ?
C52 C53 C54 121.3(2) . . ?
C52 C53 C57 118.9(2) . . ?
C54 C53 C57 119.8(2) . . ?
C55 C54 C53 117.7(2) . . ?
C55 C54 H54A 121.1 . . ?
C53 C54 H54A 121.1 . . ?
C54 C55 C56 121.0(2) . . ?
C54 C55 C58 120.8(2) . . ?
C56 C55 C58 118.1(2) . . ?
C51 C56 C55 121.9(2) . . ?
C51 C56 H56A 119.1 . . ?
C55 C56 H56A 119.1 . . ?
F15A C57 F14A 107.8(14) . . ?
F14 C57 F13 108.4(4) . . ?
F15A C57 F13A 102.3(12) . . ?
F14A C57 F13A 101.1(14) . . ?
F14 C57 F15 105.9(4) . . ?
F13 C57 F15 104.6(4) . . ?
F15A C57 C53 118.9(6) . . ?
F14A C57 C53 112.3(7) . . ?
F14 C57 C53 113.8(3) . . ?
F13 C57 C53 112.3(3) . . ?
F13A C57 C53 112.6(7) . . ?
F15 C57 C53 111.3(3) . . ?
F16 C58 F18 105.7(2) . . ?
F16 C58 F17 105.8(2) . . ?
F18 C58 F17 105.7(2) . . ?
F16 C58 C55 112.8(2) . . ?
F18 C58 C55 112.6(2) . . ?
F17 C58 C55 113.6(2) . . ?
C66 C61 C62 115.7(2) . . ?
C66 C61 B1 120.2(2) . . ?
C62 C61 B1 123.8(2) . . ?
C63 C62 C61 122.4(2) . . ?
C63 C62 H62A 118.8 . . ?
C61 C62 H62A 118.8 . . ?
C62 C63 C64 120.8(2) . . ?
C62 C63 C67 118.3(3) . . ?
C64 C63 C67 120.8(2) . . ?
C65 C64 C63 117.7(2) . . ?
C65 C64 H64A 121.2 . . ?
C63 C64 H64A 121.2 . . ?
C64 C65 C66 121.3(2) . . ?
C64 C65 C68 120.2(2) . . ?
C66 C65 C68 118.4(2) . . ?
C65 C66 C61 121.9(2) . . ?
C65 C66 H66A 119.0 . . ?
C61 C66 H66A 119.0 . . ?
F19 C67 F20 107.1(3) . . ?
F19 C67 F21 105.8(3) . . ?
F20 C67 F21 105.9(2) . . ?
F19 C67 C63 112.3(2) . . ?
F20 C67 C63 112.8(3) . . ?
F21 C67 C63 112.5(2) . . ?
F22 C68 F23 106.7(3) . . ?
F22 C68 F24 105.3(2) . . ?
F23 C68 F24 104.8(2) . . ?
F22 C68 C65 112.9(2) . . ?
F23 C68 C65 113.1(2) . . ?
F24 C68 C65 113.3(3) . . ?
C61 B1 C31 103.04(18) . . ?
C61 B1 C51 113.07(19) . . ?
C31 B1 C51 112.19(19) . . ?
C61 B1 C41 112.75(19) . . ?
C31 B1 C41 114.37(19) . . ?
C51 B1 C41 101.83(18) . . ?
Cl2 C1S Cl1 112.0(3) . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl1 C1S H1SA 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
Cl1 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
Cl1A C1SA Cl2 112.2(3) . . ?
Cl1A C1SA H1SC 109.2 . . ?
Cl2 C1SA H1SC 109.2 . . ?
Cl1A C1SA H1SD 109.2 . . ?
Cl2 C1SA H1SD 109.2 . . ?
H1SC C1SA H1SD 107.9 . . ?

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
C12 P1 C1 C2 88.7(2) . . . . ?
C18 P1 C1 C2 -161.35(19) . . . . ?
Fe1 P1 C1 C2 -32.43(19) . . . . ?
P1 C1 C2 N1 52.0(2) . . . . ?
C3 N1 C2 C1 74.7(3) . . . . ?
Fe1 N1 C2 C1 -48.0(3) . . . . ?
C2 N1 C3 C4 64.7(3) . . . . ?
Fe1 N1 C3 C4 -168.9(2) . . . . ?
C2 N1 C3 C11 -115.2(2) . . . . ?
Fe1 N1 C3 C11 11.3(3) . . . . ?
C11 C3 C4 C5 0.7(4) . . . . ?
N1 C3 C4 C5 -179.1(3) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C5 C6 C7 C11 0.9(4) . . . . ?
C11 C7 C8 C9 1.8(4) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C10 -2.2(4) . . . . ?
C11 N2 C10 C9 3.4(4) . . . . ?
Fe1 N2 C10 C9 -170.4(2) . . . . ?
C8 C9 C10 N2 -0.6(5) . . . . ?
C10 N2 C11 C3 177.9(2) . . . . ?
Fe1 N2 C11 C3 -7.2(3) . . . . ?
C10 N2 C11 C7 -3.7(4) . . . . ?
Fe1 N2 C11 C7 171.2(2) . . . . ?
C4 C3 C11 N2 176.9(2) . . . . ?
N1 C3 C11 N2 -3.2(3) . . . . ?
C4 C3 C11 C7 -1.5(4) . . . . ?
N1 C3 C11 C7 178.3(2) . . . . ?
C8 C7 C11 N2 1.2(4) . . . . ?
C6 C7 C11 N2 -177.7(2) . . . . ?
C8 C7 C11 C3 179.6(3) . . . . ?
C6 C7 C11 C3 0.7(4) . . . . ?
C1 P1 C12 C13 -11.7(3) . . . . ?
C18 P1 C12 C13 -120.5(2) . . . . ?
Fe1 P1 C12 C13 97.5(2) . . . . ?
C1 P1 C12 C17 171.7(2) . . . . ?
C18 P1 C12 C17 62.9(2) . . . . ?
Fe1 P1 C12 C17 -79.1(2) . . . . ?
C17 C12 C13 C14 -0.6(4) . . . . ?
P1 C12 C13 C14 -177.2(2) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C12 -1.4(4) . . . . ?
C13 C12 C17 C16 1.6(4) . . . . ?
P1 C12 C17 C16 178.3(2) . . . . ?
C12 P1 C18 C19 -9.2(3) . . . . ?
C1 P1 C18 C19 -120.5(2) . . . . ?
Fe1 P1 C18 C19 128.7(2) . . . . ?
C12 P1 C18 C23 170.8(2) . . . . ?
C1 P1 C18 C23 59.5(2) . . . . ?
Fe1 P1 C18 C23 -51.3(2) . . . . ?
C23 C18 C19 C20 1.5(5) . . . . ?
P1 C18 C19 C20 -178.4(3) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C21 C22 C23 C18 -0.3(5) . . . . ?
C19 C18 C23 C22 -1.1(4) . . . . ?
P1 C18 C23 C22 178.9(2) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
B1 C31 C32 C33 -171.5(2) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C31 C32 C33 C37 179.5(2) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C37 C33 C34 C35 -179.3(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C33 C34 C35 C38 177.5(2) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C38 C35 C36 C31 -177.6(2) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
B1 C31 C36 C35 171.2(2) . . . . ?
C34 C33 C37 F3A 70.1(10) . . . . ?
C32 C33 C37 F3A -109.2(9) . . . . ?
C34 C33 C37 F2 -109.2(6) . . . . ?
C32 C33 C37 F2 71.5(6) . . . . ?
C34 C33 C37 F1 128.4(5) . . . . ?
C32 C33 C37 F1 -50.9(5) . . . . ?
C34 C33 C37 F3 13.7(5) . . . . ?
C32 C33 C37 F3 -165.6(4) . . . . ?
C34 C33 C37 F2A -53.6(8) . . . . ?
C32 C33 C37 F2A 127.1(8) . . . . ?
C34 C33 C37 F1A -167.6(6) . . . . ?
C32 C33 C37 F1A 13.1(7) . . . . ?
C34 C35 C38 F4 157.6(3) . . . . ?
C36 C35 C38 F4 -24.8(4) . . . . ?
C34 C35 C38 F6 37.6(4) . . . . ?
C36 C35 C38 F6 -144.8(3) . . . . ?
C34 C35 C38 F5 -80.5(4) . . . . ?
C36 C35 C38 F5 97.1(3) . . . . ?
C46 C41 C42 C43 -1.2(4) . . . . ?
B1 C41 C42 C43 167.3(2) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C41 C42 C43 C47 -178.3(3) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?
C47 C43 C44 C45 179.3(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C43 C44 C45 C48 -178.4(2) . . . . ?
C44 C45 C46 C41 -0.1(4) . . . . ?
C48 C45 C46 C41 177.6(2) . . . . ?
C42 C41 C46 C45 1.1(3) . . . . ?
B1 C41 C46 C45 -167.2(2) . . . . ?
C42 C43 C47 F7 -75.3(4) . . . . ?
C44 C43 C47 F7 106.0(4) . . . . ?
C42 C43 C47 F8 160.6(3) . . . . ?
C44 C43 C47 F8 -18.1(5) . . . . ?
C42 C43 C47 F9 44.8(4) . . . . ?
C44 C43 C47 F9 -134.0(3) . . . . ?
C44 C45 C48 F10 107.5(3) . . . . ?
C46 C45 C48 F10 -70.3(4) . . . . ?
C44 C45 C48 F11 -13.6(4) . . . . ?
C46 C45 C48 F11 168.7(3) . . . . ?
C44 C45 C48 F12 -133.1(3) . . . . ?
C46 C45 C48 F12 49.1(4) . . . . ?
C56 C51 C52 C53 -0.5(4) . . . . ?
B1 C51 C52 C53 -172.4(2) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C51 C52 C53 C57 176.7(2) . . . . ?
C52 C53 C54 C55 1.4(4) . . . . ?
C57 C53 C54 C55 -176.3(2) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C53 C54 C55 C58 -179.5(2) . . . . ?
C52 C51 C56 C55 1.8(3) . . . . ?
B1 C51 C56 C55 173.6(2) . . . . ?
C54 C55 C56 C51 -1.5(4) . . . . ?
C58 C55 C56 C51 177.9(2) . . . . ?
C52 C53 C57 F15A -1.3(14) . . . . ?
C54 C53 C57 F15A 176.5(13) . . . . ?
C52 C53 C57 F14A -128.5(15) . . . . ?
C54 C53 C57 F14A 49.3(16) . . . . ?
C52 C53 C57 F14 174.4(4) . . . . ?
C54 C53 C57 F14 -7.8(5) . . . . ?
C52 C53 C57 F13 50.8(5) . . . . ?
C54 C53 C57 F13 -131.4(4) . . . . ?
C52 C53 C57 F13A 118.2(13) . . . . ?
C54 C53 C57 F13A -64.0(14) . . . . ?
C52 C53 C57 F15 -66.1(4) . . . . ?
C54 C53 C57 F15 111.7(4) . . . . ?
C54 C55 C58 F16 108.4(3) . . . . ?
C56 C55 C58 F16 -71.1(3) . . . . ?
C54 C55 C58 F18 -132.2(2) . . . . ?
C56 C55 C58 F18 48.4(3) . . . . ?
C54 C55 C58 F17 -12.0(3) . . . . ?
C56 C55 C58 F17 168.5(2) . . . . ?
C66 C61 C62 C63 2.0(3) . . . . ?
B1 C61 C62 C63 175.9(2) . . . . ?
C61 C62 C63 C64 -1.4(4) . . . . ?
C61 C62 C63 C67 175.1(2) . . . . ?
C62 C63 C64 C65 -0.5(4) . . . . ?
C67 C63 C64 C65 -176.9(2) . . . . ?
C63 C64 C65 C66 1.6(4) . . . . ?
C63 C64 C65 C68 -179.8(2) . . . . ?
C64 C65 C66 C61 -0.9(4) . . . . ?
C68 C65 C66 C61 -179.5(2) . . . . ?
C62 C61 C66 C65 -0.9(3) . . . . ?
B1 C61 C66 C65 -175.0(2) . . . . ?
C62 C63 C67 F19 -69.1(4) . . . . ?
C64 C63 C67 F19 107.4(3) . . . . ?
C62 C63 C67 F20 169.8(2) . . . . ?
C64 C63 C67 F20 -13.7(4) . . . . ?
C62 C63 C67 F21 50.1(3) . . . . ?
C64 C63 C67 F21 -133.4(3) . . . . ?
C64 C65 C68 F22 127.3(3) . . . . ?
C66 C65 C68 F22 -54.1(4) . . . . ?
C64 C65 C68 F23 -111.4(3) . . . . ?
C66 C65 C68 F23 67.2(3) . . . . ?
C64 C65 C68 F24 7.7(4) . . . . ?
C66 C65 C68 F24 -173.7(2) . . . . ?
C66 C61 B1 C31 78.3(3) . . . . ?
C62 C61 B1 C31 -95.3(3) . . . . ?
C66 C61 B1 C51 -160.4(2) . . . . ?
C62 C61 B1 C51 26.1(3) . . . . ?
C66 C61 B1 C41 -45.5(3) . . . . ?
C62 C61 B1 C41 140.9(2) . . . . ?
C36 C31 B1 C61 -89.8(3) . . . . ?
C32 C31 B1 C61 80.8(2) . . . . ?
C36 C31 B1 C51 148.3(2) . . . . ?
C32 C31 B1 C51 -41.1(3) . . . . ?
C36 C31 B1 C41 33.0(3) . . . . ?
C32 C31 B1 C41 -156.4(2) . . . . ?
C56 C51 B1 C61 36.9(3) . . . . ?
C52 C51 B1 C61 -151.7(2) . . . . ?
C56 C51 B1 C31 153.0(2) . . . . ?
C52 C51 B1 C31 -35.7(3) . . . . ?
C56 C51 B1 C41 -84.3(3) . . . . ?
C52 C51 B1 C41 87.1(3) . . . . ?
C46 C41 B1 C61 -31.8(3) . . . . ?
C42 C41 B1 C61 160.4(2) . . . . ?
C46 C41 B1 C31 -149.1(2) . . . . ?
C42 C41 B1 C31 43.1(3) . . . . ?
C46 C41 B1 C51 89.6(2) . . . . ?
C42 C41 B1 C51 -78.1(3) . . . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.055


