# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1a_d1829a_a
_database_code_depnum_ccdc_archive 'CCDC 1872334'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-22 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         'C19 H19 N2 P'
_chemical_formula_sum            'C19 H19 N2 P'
_chemical_formula_weight         306.33

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'

_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                   18.4650(19)
_cell_length_b                   5.4113(5)
_cell_length_c                   17.7373(18)
_cell_angle_alpha                90
_cell_angle_beta                 116.474(3)
_cell_angle_gamma                90
_cell_volume                     1586.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4908
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6820
_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            20049
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3657
_reflns_number_gt                2649
_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)+(0.0525P)²+1.1080P] 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         3657
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
P1 P 0.74319(3) 0.74906(10) 0.62905(3) 0.02013(15) Uani 1 1 d . . . . .
N1 N 0.55745(11) 0.7804(3) 0.58416(12) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.44783(11) 0.5396(3) 0.56791(11) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.67365(12) 1.0125(4) 0.58517(13) 0.0225(4) Uani 1 1 d . . . . .
H1A H 0.704347 1.168357 0.605476 0.027 Uiso 1 1 calc R U . . .
H1B H 0.651062 1.009807 0.523003 0.027 Uiso 1 1 calc R U . . .
C2 C 0.60430(12) 1.0080(4) 0.60972(13) 0.0232(5) Uani 1 1 d . . . . .
H2A H 0.626596 1.026644 0.671559 0.028 Uiso 1 1 calc R U . . .
H2B H 0.568070 1.150129 0.583195 0.028 Uiso 1 1 calc R U . . .
C3 C 0.49405(12) 0.7411(4) 0.60269(12) 0.0209(4) Uani 1 1 d . . . . .
C4 C 0.47817(13) 0.9009(4) 0.65599(13) 0.0245(5) Uani 1 1 d . . . . .
H4A H 0.510978 1.042602 0.679210 0.029 Uiso 1 1 calc R U . . .
C5 C 0.41492(13) 0.8504(4) 0.67422(14) 0.0275(5) Uani 1 1 d . . . . .
H5A H 0.403707 0.956766 0.710329 0.033 Uiso 1 1 calc R U . . .
C6 C 0.36738(13) 0.6431(4) 0.63962(14) 0.0271(5) Uani 1 1 d . . . . .
H6A H 0.323435 0.603446 0.651559 0.032 Uiso 1 1 calc R U . . .
C7 C 0.38631(13) 0.4971(4) 0.58729(13) 0.0259(5) Uani 1 1 d . . . . .
H7A H 0.353507 0.355942 0.563108 0.031 Uiso 1 1 calc R U . . .
C8 C 0.83522(13) 0.8578(4) 0.62401(12) 0.0215(4) Uani 1 1 d . . . . .
C9 C 0.90285(13) 0.7058(4) 0.66271(14) 0.0263(5) Uani 1 1 d . . . . .
H9A H 0.898720 0.558275 0.689590 0.032 Uiso 1 1 calc R U . . .
C10 C 0.97542(13) 0.7642(5) 0.66291(14) 0.0308(5) Uani 1 1 d . . . . .
H10A H 1.020717 0.658196 0.690294 0.037 Uiso 1 1 calc R U . . .
C11 C 0.98288(15) 0.9772(5) 0.62336(15) 0.0322(5) Uani 1 1 d . . . . .
H11A H 1.032875 1.017102 0.623104 0.039 Uiso 1 1 calc R U . . .
C12 C 0.91663(15) 1.1303(4) 0.58437(14) 0.0312(5) Uani 1 1 d . . . . .
H12A H 0.921134 1.276167 0.556935 0.037 Uiso 1 1 calc R U . . .
C13 C 0.84316(14) 1.0732(4) 0.58485(13) 0.0257(5) Uani 1 1 d . . . . .
H13A H 0.798281 1.181328 0.558415 0.031 Uiso 1 1 calc R U . . .
C14 C 0.77564(12) 0.7922(4) 0.74263(13) 0.0196(4) Uani 1 1 d . . . . .
C15 C 0.75491(13) 0.6137(4) 0.78543(14) 0.0252(5) Uani 1 1 d . . . . .
H15A H 0.722209 0.477729 0.755466 0.030 Uiso 1 1 calc R U . . .
C16 C 0.78167(14) 0.6319(4) 0.87236(14) 0.0298(5) Uani 1 1 d . . . . .
H16A H 0.766535 0.509612 0.901083 0.036 Uiso 1 1 calc R U . . .
C17 C 0.83023(14) 0.8278(4) 0.91678(14) 0.0292(5) Uani 1 1 d . . . . .
H17A H 0.849975 0.836990 0.976160 0.035 Uiso 1 1 calc R U . . .
C18 C 0.84993(14) 1.0105(4) 0.87428(14) 0.0273(5) Uani 1 1 d . . . . .
H18A H 0.882235 1.147200 0.904223 0.033 Uiso 1 1 calc R U . . .
C19 C 0.82209(13) 0.9926(4) 0.78737(13) 0.0235(5) Uani 1 1 d . . . . .
H19A H 0.835030 1.119134 0.758265 0.028 Uiso 1 1 calc R U . . .
H1N H 0.5594(14) 0.694(5) 0.5460(16) 0.031(7) Uiso 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
P1 C8 1.838(2) . ?
P1 C14 1.843(2) . ?
P1 C1 1.843(2) . ?
N1 C3 1.366(3) . ?
N1 C2 1.456(3) . ?
N1 H1N 0.84(3) . ?
N2 C7 1.345(3) . ?
N2 C3 1.353(3) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.405(3) . ?
C4 C5 1.371(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.394(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.375(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.397(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.394(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 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
C8 P1 C14 98.95(9) . . ?
C8 P1 C1 102.54(10) . . ?
C14 P1 C1 100.92(9) . . ?
C3 N1 C2 120.71(18) . . ?
C3 N1 H1N 117.3(17) . . ?
C2 N1 H1N 119.4(17) . . ?
C7 N2 C3 117.03(18) . . ?
C2 C1 P1 112.49(15) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 112.50(17) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 N1 116.75(18) . . ?
N2 C3 C4 121.62(19) . . ?
N1 C3 C4 121.6(2) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 117.5(2) . . ?
C7 C6 H6A 121.3 . . ?
C5 C6 H6A 121.3 . . ?
N2 C7 C6 124.8(2) . . ?
N2 C7 H7A 117.6 . . ?
C6 C7 H7A 117.6 . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 P1 115.60(16) . . ?
C13 C8 P1 126.53(17) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13A 119.8 . . ?
C8 C13 H13A 119.8 . . ?
C15 C14 C19 118.83(19) . . ?
C15 C14 P1 118.47(16) . . ?
C19 C14 P1 122.66(15) . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C14 C19 C18 121.0(2) . . ?
C14 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?

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
C8 P1 C1 C2 -160.10(15) . . . . ?
C14 P1 C1 C2 -58.26(16) . . . . ?
C3 N1 C2 C1 178.42(18) . . . . ?
P1 C1 C2 N1 -57.1(2) . . . . ?
C7 N2 C3 N1 178.68(18) . . . . ?
C7 N2 C3 C4 -0.7(3) . . . . ?
C2 N1 C3 N2 172.18(18) . . . . ?
C2 N1 C3 C4 -8.5(3) . . . . ?
N2 C3 C4 C5 0.8(3) . . . . ?
N1 C3 C4 C5 -178.5(2) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C3 N2 C7 C6 0.0(3) . . . . ?
C5 C6 C7 N2 0.6(3) . . . . ?
C14 P1 C8 C9 69.35(17) . . . . ?
C1 P1 C8 C9 172.74(16) . . . . ?
C14 P1 C8 C13 -111.43(19) . . . . ?
C1 P1 C8 C13 -8.0(2) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
P1 C8 C9 C10 179.42(17) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C8 -0.8(3) . . . . ?
C9 C8 C13 C12 0.6(3) . . . . ?
P1 C8 C13 C12 -178.59(16) . . . . ?
C8 P1 C14 C15 -139.87(17) . . . . ?
C1 P1 C14 C15 115.40(17) . . . . ?
C8 P1 C14 C19 38.12(19) . . . . ?
C1 P1 C14 C19 -66.61(19) . . . . ?
C19 C14 C15 C16 -1.4(3) . . . . ?
P1 C14 C15 C16 176.69(17) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C18 2.2(3) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C15 C14 C19 C18 2.2(3) . . . . ?
P1 C14 C19 C18 -175.75(17) . . . . ?
C17 C18 C19 C14 -0.9(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
N1 H1N N2 0.84(3) 2.34(3) 3.170(3) 175(2) 3_666

_refine_diff_density_max         1.015
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_4_d17166_a
_database_code_depnum_ccdc_archive 'CCDC 1872335'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-22 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         'C38 H62 Cl4 Co2 N4 P2, 2(C7 H8)'
_chemical_formula_sum            'C52 H78 Cl4 Co2 N4 P2'
_chemical_formula_weight         1080.78

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_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                   8.1738(5)
_cell_length_b                   10.2012(5)
_cell_length_c                   17.1703(11)
_cell_angle_alpha                103.832(3)
_cell_angle_beta                 97.260(3)
_cell_angle_gamma                94.369(6)
_cell_volume                     1370.60(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.12

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.896
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7047
_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            33862
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.069
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6311
_reflns_number_gt                4665
_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)+(0.0221P)²+3.6058P] 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         6311
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_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 0.66811(6) 0.41362(6) 0.68463(3) 0.03053(14) Uani 1 1 d . . . . .
Cl1 Cl 0.74831(14) 0.32694(13) 0.78869(6) 0.0495(3) Uani 1 1 d . . . . .
Cl2 Cl 0.77082(12) 0.32592(12) 0.56960(6) 0.0434(3) Uani 1 1 d . . . . .
P1 P 0.37381(11) 0.37689(9) 0.65528(5) 0.02247(19) Uani 1 1 d . . . . .
N1 N 0.7281(3) 0.6208(3) 0.71896(17) 0.0302(7) Uani 1 1 d . . . . .
N2 N 0.6972(4) 0.6350(4) 0.58639(18) 0.0356(8) Uani 1 1 d . . . . .
C1 C 0.7511(4) 0.6814(5) 0.7997(2) 0.0364(9) Uani 1 1 d . . . . .
H1A H 0.763391 0.625613 0.836724 0.044 Uiso 1 1 calc R U . . .
C2 C 0.7573(5) 0.8181(5) 0.8303(2) 0.0427(10) Uani 1 1 d . . . . .
H2A H 0.777488 0.857204 0.887127 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7329(5) 0.8993(5) 0.7754(2) 0.0423(10) Uani 1 1 d . . . . .
H3A H 0.732751 0.994663 0.794850 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7092(4) 0.8404(4) 0.6932(2) 0.0344(9) Uani 1 1 d . . . . .
H4A H 0.691055 0.894448 0.655557 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7121(4) 0.7009(4) 0.6659(2) 0.0297(8) Uani 1 1 d . . . . .
C6 C 0.6771(5) 0.7009(4) 0.5202(2) 0.0303(8) Uani 1 1 d . . . . .
H6A H 0.754140 0.785478 0.533147 0.036 Uiso 1 1 calc R U . . .
H6B H 0.562153 0.724513 0.511136 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7149(5) 0.6021(4) 0.4445(2) 0.0293(8) Uani 1 1 d . . . . .
H7A H 0.676377 0.509103 0.447197 0.035 Uiso 1 1 calc R U . . .
H7B H 0.836986 0.607741 0.447004 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2961(4) 0.2074(4) 0.6636(2) 0.0273(7) Uani 1 1 d . . . . .
H11A H 0.324330 0.206530 0.721896 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3843(5) 0.0936(4) 0.6138(2) 0.0375(9) Uani 1 1 d . . . . .
H12A H 0.362341 0.092532 0.555645 0.045 Uiso 1 1 calc R U . . .
H12B H 0.505587 0.111979 0.631695 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3216(6) -0.0450(4) 0.6254(3) 0.0465(11) Uani 1 1 d . . . . .
H13A H 0.374799 -0.116891 0.591083 0.056 Uiso 1 1 calc R U . . .
H13B H 0.353653 -0.046648 0.682677 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1357(6) -0.0740(4) 0.6031(3) 0.0494(12) Uani 1 1 d . . . . .
H14A H 0.098952 -0.162446 0.613138 0.059 Uiso 1 1 calc R U . . .
H14B H 0.104524 -0.080381 0.544628 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0486(6) 0.0359(4) 0.6519(3) 0.0455(11) Uani 1 1 d . . . . .
H15A H 0.070402 0.035920 0.709926 0.055 Uiso 1 1 calc R U . . .
H15B H -0.072628 0.016263 0.633877 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1078(4) 0.1764(4) 0.6419(3) 0.0336(8) Uani 1 1 d . . . . .
H16A H 0.074128 0.179807 0.585000 0.040 Uiso 1 1 calc R U . . .
H16B H 0.054193 0.246440 0.677271 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2592(4) 0.4945(3) 0.72188(19) 0.0218(7) Uani 1 1 d . . . . .
H21A H 0.138098 0.465088 0.703386 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2922(4) 0.6416(4) 0.7152(2) 0.0283(8) Uani 1 1 d . . . . .
H22A H 0.411891 0.673308 0.731836 0.034 Uiso 1 1 calc R U . . .
H22B H 0.261852 0.645122 0.658126 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1918(5) 0.7349(4) 0.7689(2) 0.0335(8) Uani 1 1 d . . . . .
H23A H 0.219382 0.829646 0.765944 0.040 Uiso 1 1 calc R U . . .
H23B H 0.072040 0.708885 0.748557 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2267(5) 0.7274(4) 0.8567(2) 0.0386(9) Uani 1 1 d . . . . .
H24A H 0.154337 0.784635 0.889052 0.046 Uiso 1 1 calc R U . . .
H24B H 0.343455 0.763337 0.879066 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1959(5) 0.5819(4) 0.8636(2) 0.0340(9) Uani 1 1 d . . . . .
H25A H 0.076315 0.549709 0.847066 0.041 Uiso 1 1 calc R U . . .
H25B H 0.226046 0.579441 0.920894 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2971(5) 0.4867(4) 0.8104(2) 0.0286(8) Uani 1 1 d . . . . .
H26A H 0.269317 0.392271 0.813826 0.034 Uiso 1 1 calc R U . . .
H26B H 0.416931 0.512860 0.830318 0.034 Uiso 1 1 calc R U . . .
C1S C 0.3598(7) 0.1851(5) -0.0636(3) 0.0574(13) Uani 1 1 d . . . . .
C2S C 0.1986(8) 0.1249(5) -0.0916(3) 0.0682(15) Uani 1 1 d . . . . .
H2SA H 0.179569 0.036632 -0.127426 0.082 Uiso 1 1 calc R U . . .
C3S C 0.0638(9) 0.1924(8) -0.0680(5) 0.090(2) Uani 1 1 d . . . . .
H3SA H -0.045572 0.147474 -0.085226 0.108 Uiso 1 1 calc R U . . .
C4S C 0.0864(9) 0.3168(7) -0.0223(4) 0.0800(19) Uani 1 1 d . . . . .
H4SA H -0.006044 0.364405 -0.009323 0.096 Uiso 1 1 calc R U . . .
C5S C 0.2454(9) 0.3780(6) 0.0067(3) 0.0658(16) Uani 1 1 d . . . . .
H5SA H 0.261847 0.466774 0.041909 0.079 Uiso 1 1 calc R U . . .
C6S C 0.3793(7) 0.3143(5) -0.0139(3) 0.0544(12) Uani 1 1 d . . . . .
H6SA H 0.487761 0.359549 0.006297 0.065 Uiso 1 1 calc R U . . .
C7S C 0.5060(10) 0.1186(9) -0.0853(5) 0.119(3) Uani 1 1 d . . . . .
H7SA H 0.593110 0.186695 -0.089908 0.178 Uiso 1 1 calc R U . . .
H7SB H 0.476063 0.050838 -0.137372 0.178 Uiso 1 1 calc R U . . .
H7SC H 0.546596 0.073900 -0.043260 0.178 Uiso 1 1 calc R U . . .
H2N H 0.717(5) 0.543(4) 0.572(2) 0.031(11) Uiso 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
Co1 N1 2.056(3) . ?
Co1 Cl1 2.2252(11) . ?
Co1 Cl2 2.2573(11) . ?
Co1 P1 2.3764(10) . ?
P1 C11 1.841(4) . ?
P1 C7 1.842(3) 2_666 ?
P1 C21 1.847(3) . ?
N1 C1 1.359(4) . ?
N1 C5 1.363(5) . ?
N2 C5 1.355(5) . ?
N2 C6 1.452(5) . ?
N2 H2N 0.95(4) . ?
C1 C2 1.362(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.402(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(6) . ?
C4 H4A 0.9500 . ?
C6 C7 1.524(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 C16 1.527(5) . ?
C11 C12 1.551(5) . ?
C11 H11A 1.0000 . ?
C12 C13 1.533(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.508(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.512(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.535(4) . ?
C21 C22 1.539(5) . ?
C21 H21A 1.0000 . ?
C22 C23 1.523(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.534(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C1S C6S 1.373(7) . ?
C1S C2S 1.386(8) . ?
C1S C7S 1.464(8) . ?
C2S C3S 1.395(9) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.309(9) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.375(9) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.357(8) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 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
N1 Co1 Cl1 109.19(9) . . ?
N1 Co1 Cl2 109.65(9) . . ?
Cl1 Co1 Cl2 115.31(5) . . ?
N1 Co1 P1 106.04(9) . . ?
Cl1 Co1 P1 108.19(4) . . ?
Cl2 Co1 P1 108.03(4) . . ?
C11 P1 C7 108.60(17) . 2_666 ?
C11 P1 C21 104.32(16) . . ?
C7 P1 C21 100.26(15) 2_666 . ?
C11 P1 Co1 111.12(11) . . ?
C7 P1 Co1 115.02(12) 2_666 . ?
C21 P1 Co1 116.47(11) . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Co1 117.2(3) . . ?
C5 N1 Co1 123.1(2) . . ?
C5 N2 C6 124.3(4) . . ?
C5 N2 H2N 120(2) . . ?
C6 N2 H2N 115(2) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N2 C5 N1 115.5(4) . . ?
N2 C5 C4 123.4(4) . . ?
N1 C5 C4 121.1(3) . . ?
N2 C6 C7 107.7(3) . . ?
N2 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 P1 118.2(3) . 2_666 ?
C6 C7 H7A 107.8 . . ?
P1 C7 H7A 107.8 2_666 . ?
C6 C7 H7B 107.8 . . ?
P1 C7 H7B 107.8 2_666 . ?
H7A C7 H7B 107.1 . . ?
C16 C11 C12 110.8(3) . . ?
C16 C11 P1 113.2(2) . . ?
C12 C11 P1 112.0(3) . . ?
C16 C11 H11A 106.8 . . ?
C12 C11 H11A 106.8 . . ?
P1 C11 H11A 106.8 . . ?
C13 C12 C11 110.4(3) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.4(3) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.4(4) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.4(4) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 111.3(3) . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C26 C21 C22 110.8(3) . . ?
C26 C21 P1 111.5(2) . . ?
C22 C21 P1 112.1(2) . . ?
C26 C21 H21A 107.4 . . ?
C22 C21 H21A 107.4 . . ?
P1 C21 H21A 107.4 . . ?
C23 C22 C21 110.7(3) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.6(3) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.1(3) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.7(3) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 110.3(3) . . ?
C25 C26 H26A 109.6 . . ?
C21 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C21 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C6S C1S C2S 117.0(5) . . ?
C6S C1S C7S 119.8(6) . . ?
C2S C1S C7S 123.3(6) . . ?
C1S C2S C3S 120.8(5) . . ?
C1S C2S H2SA 119.6 . . ?
C3S C2S H2SA 119.6 . . ?
C4S C3S C2S 120.7(6) . . ?
C4S C3S H3SA 119.6 . . ?
C2S C3S H3SA 119.6 . . ?
C3S C4S C5S 119.3(6) . . ?
C3S C4S H4SA 120.4 . . ?
C5S C4S H4SA 120.4 . . ?
C6S C5S C4S 121.4(5) . . ?
C6S C5S H5SA 119.3 . . ?
C4S C5S H5SA 119.3 . . ?
C5S C6S C1S 120.7(5) . . ?
C5S C6S H6SA 119.6 . . ?
C1S C6S H6SA 119.6 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 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
C5 N1 C1 C2 0.6(5) . . . . ?
Co1 N1 C1 C2 -166.0(3) . . . . ?
N1 C1 C2 C3 2.3(6) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C6 N2 C5 N1 179.3(3) . . . . ?
C6 N2 C5 C4 0.3(6) . . . . ?
C1 N1 C5 N2 177.1(3) . . . . ?
Co1 N1 C5 N2 -17.0(4) . . . . ?
C1 N1 C5 C4 -3.8(5) . . . . ?
Co1 N1 C5 C4 162.0(3) . . . . ?
C3 C4 C5 N2 -177.1(4) . . . . ?
C3 C4 C5 N1 3.9(5) . . . . ?
C5 N2 C6 C7 163.9(3) . . . . ?
N2 C6 C7 P1 156.7(3) . . . 2_666 ?
C7 P1 C11 C16 -50.1(3) 2_666 . . . ?
C21 P1 C11 C16 56.1(3) . . . . ?
Co1 P1 C11 C16 -177.6(2) . . . . ?
C7 P1 C11 C12 76.0(3) 2_666 . . . ?
C21 P1 C11 C12 -177.7(2) . . . . ?
Co1 P1 C11 C12 -51.4(3) . . . . ?
C16 C11 C12 C13 -55.0(4) . . . . ?
P1 C11 C12 C13 177.5(3) . . . . ?
C11 C12 C13 C14 56.2(5) . . . . ?
C12 C13 C14 C15 -57.0(5) . . . . ?
C13 C14 C15 C16 56.2(5) . . . . ?
C12 C11 C16 C15 54.7(4) . . . . ?
P1 C11 C16 C15 -178.5(3) . . . . ?
C14 C15 C16 C11 -55.3(5) . . . . ?
C11 P1 C21 C26 61.9(3) . . . . ?
C7 P1 C21 C26 174.3(3) 2_666 . . . ?
Co1 P1 C21 C26 -61.0(3) . . . . ?
C11 P1 C21 C22 -173.2(2) . . . . ?
C7 P1 C21 C22 -60.8(3) 2_666 . . . ?
Co1 P1 C21 C22 63.9(3) . . . . ?
C26 C21 C22 C23 -56.4(4) . . . . ?
P1 C21 C22 C23 178.3(3) . . . . ?
C21 C22 C23 C24 56.0(4) . . . . ?
C22 C23 C24 C25 -55.5(4) . . . . ?
C23 C24 C25 C26 55.6(4) . . . . ?
C24 C25 C26 C21 -56.0(4) . . . . ?
C22 C21 C26 C25 56.2(4) . . . . ?
P1 C21 C26 C25 -178.2(3) . . . . ?
C6S C1S C2S C3S -1.8(8) . . . . ?
C7S C1S C2S C3S 179.1(6) . . . . ?
C1S C2S C3S C4S 3.7(10) . . . . ?
C2S C3S C4S C5S -4.2(10) . . . . ?
C3S C4S C5S C6S 2.9(9) . . . . ?
C4S C5S C6S C1S -1.1(8) . . . . ?
C2S C1S C6S C5S 0.6(7) . . . . ?
C7S C1S C6S C5S 179.7(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
N2 H2N Cl2 0.95(4) 2.28(4) 3.207(4) 166(3) .

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_7_d1816_a
_database_code_depnum_ccdc_archive 'CCDC 1872338'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-22 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         ?
_chemical_formula_sum            'C24 H35 Cl4 Co N2 P'
_chemical_formula_weight         583.24

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'
Co Co 0.3494 0.9721 '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                   18.9295(18)
_cell_length_b                   11.5800(10)
_cell_length_c                   12.5645(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.447(3)
_cell_angle_gamma                90
_cell_volume                     2731.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7712
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.04

_exptl_crystal_description       slab
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.094
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31753
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6283
_reflns_number_gt                3874
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0411P)²+14.6652P] 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         6283
_refine_ls_number_parameters     404
_refine_ls_number_restraints     380
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_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 0.30992(4) 0.63802(6) 0.43182(5) 0.02316(18) Uani 1 1 d . . . . .
Cl1 Cl 0.36726(7) 0.81074(11) 0.41480(11) 0.0303(3) Uani 1 1 d . . . . .
Cl2 Cl 0.29824(8) 0.63880(12) 0.61362(10) 0.0346(3) Uani 1 1 d . . . . .
P1 P 0.18785(7) 0.63007(12) 0.35693(12) 0.0289(3) Uani 1 1 d D . . . .
N1 N 0.3212(2) 0.6169(4) 0.2547(3) 0.0234(9) Uani 1 1 d . . . . .
H1N H 0.329893 0.694767 0.224564 0.028 Uiso 1 1 calc R U . . .
N2 N 0.3737(2) 0.4921(4) 0.4305(3) 0.0243(9) Uani 1 1 d . . . . .
C1 C 0.1906(3) 0.6236(5) 0.2121(5) 0.0374(14) Uani 1 1 d . . . . .
H1A H 0.148692 0.580419 0.177433 0.045 Uiso 1 1 calc R U . . .
H1B H 0.188491 0.702838 0.182266 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2591(3) 0.5641(5) 0.1878(5) 0.0371(14) Uani 1 1 d . . . . .
H2A H 0.256829 0.480518 0.203696 0.045 Uiso 1 1 calc R U . . .
H2B H 0.264166 0.573117 0.110762 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3846(3) 0.5469(4) 0.2507(4) 0.0247(11) Uani 1 1 d . . . . .
C4 C 0.4205(3) 0.5418(5) 0.1623(4) 0.0335(13) Uani 1 1 d . . . . .
H4A H 0.405456 0.588068 0.101122 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4798(3) 0.4677(6) 0.1625(5) 0.0419(15) Uani 1 1 d . . . . .
H5A H 0.503812 0.464104 0.100775 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5030(3) 0.4020(5) 0.2486(5) 0.0389(14) Uani 1 1 d . . . . .
H6A H 0.543265 0.353382 0.247048 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4676(3) 0.4052(5) 0.3414(5) 0.0320(13) Uani 1 1 d . . . . .
C8 C 0.4882(3) 0.3392(5) 0.4341(5) 0.0362(14) Uani 1 1 d . . . . .
H8A H 0.527119 0.287075 0.436581 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4520(3) 0.3502(5) 0.5201(5) 0.0398(14) Uani 1 1 d . . . . .
H9A H 0.464779 0.304786 0.582536 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3957(3) 0.4295(5) 0.5157(5) 0.0324(13) Uani 1 1 d . . . . .
H10A H 0.372117 0.438390 0.577523 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4088(3) 0.4800(4) 0.3425(4) 0.0245(11) Uani 1 1 d . . . . .
C12 C 0.1352(6) 0.5015(8) 0.3829(11) 0.044(2) Uani 0.696(16) 1 d D U P A 1
H12A H 0.085828 0.511151 0.344687 0.052 Uiso 0.696(16) 1 calc R U P A 1
C13 C 0.1675(6) 0.3926(9) 0.3407(11) 0.048(2) Uani 0.696(16) 1 d D U P A 1
H13A H 0.218344 0.387946 0.370979 0.057 Uiso 0.696(16) 1 calc R U P A 1
H13B H 0.165007 0.398237 0.261720 0.057 Uiso 0.696(16) 1 calc R U P A 1
C14 C 0.1294(6) 0.2812(9) 0.3693(13) 0.058(3) Uani 0.696(16) 1 d D U P A 1
H14A H 0.080006 0.280888 0.331997 0.070 Uiso 0.696(16) 1 calc R U P A 1
H14B H 0.154493 0.213259 0.344544 0.070 Uiso 0.696(16) 1 calc R U P A 1
C15 C 0.1280(6) 0.2731(9) 0.4886(12) 0.057(3) Uani 0.696(16) 1 d D U P A 1
H15A H 0.177357 0.265878 0.525366 0.069 Uiso 0.696(16) 1 calc R U P A 1
H15B H 0.101330 0.203244 0.505000 0.069 Uiso 0.696(16) 1 calc R U P A 1
C16 C 0.0933(6) 0.3788(9) 0.5302(11) 0.056(2) Uani 0.696(16) 1 d D U P A 1
H16A H 0.094841 0.372651 0.609051 0.067 Uiso 0.696(16) 1 calc R U P A 1
H16B H 0.042707 0.381812 0.498365 0.067 Uiso 0.696(16) 1 calc R U P A 1
C17 C 0.1309(7) 0.4913(9) 0.5028(11) 0.050(2) Uani 0.696(16) 1 d D U P A 1
H17A H 0.104422 0.558326 0.526439 0.060 Uiso 0.696(16) 1 calc R U P A 1
H17B H 0.179576 0.492925 0.542440 0.060 Uiso 0.696(16) 1 calc R U P A 1
C12A C 0.1346(13) 0.5097(15) 0.402(2) 0.046(3) Uani 0.304(16) 1 d D U P A 2
H12B H 0.086953 0.510008 0.357523 0.055 Uiso 0.304(16) 1 calc R U P A 2
C13A C 0.1703(14) 0.394(2) 0.386(2) 0.051(3) Uani 0.304(16) 1 d D U P A 2
H13C H 0.219486 0.395474 0.424473 0.061 Uiso 0.304(16) 1 calc R U P A 2
H13D H 0.173416 0.382987 0.308999 0.061 Uiso 0.304(16) 1 calc R U P A 2
C14A C 0.1301(15) 0.2905(16) 0.428(3) 0.055(3) Uani 0.304(16) 1 d D U P A 2
H14C H 0.081635 0.285564 0.387437 0.067 Uiso 0.304(16) 1 calc R U P A 2
H14D H 0.155589 0.217879 0.415931 0.067 Uiso 0.304(16) 1 calc R U P A 2
C15A C 0.1251(13) 0.3053(18) 0.545(2) 0.057(3) Uani 0.304(16) 1 d D U P A 2
H15C H 0.173589 0.306520 0.585953 0.068 Uiso 0.304(16) 1 calc R U P A 2
H15D H 0.098857 0.239399 0.571521 0.068 Uiso 0.304(16) 1 calc R U P A 2
C16A C 0.0870(14) 0.417(2) 0.564(2) 0.054(3) Uani 0.304(16) 1 d D U P A 2
H16C H 0.085876 0.427413 0.641907 0.065 Uiso 0.304(16) 1 calc R U P A 2
H16D H 0.037106 0.412010 0.528880 0.065 Uiso 0.304(16) 1 calc R U P A 2
C17A C 0.1230(17) 0.5230(18) 0.520(2) 0.049(3) Uani 0.304(16) 1 d D U P A 2
H17C H 0.093116 0.591992 0.526811 0.059 Uiso 0.304(16) 1 calc R U P A 2
H17D H 0.169629 0.536037 0.563607 0.059 Uiso 0.304(16) 1 calc R U P A 2
C18A C 0.1336(11) 0.7644(17) 0.381(3) 0.039(2) Uani 0.48(4) 1 d D U P A 2
H18A H 0.133951 0.772149 0.460444 0.047 Uiso 0.48(4) 1 calc R U P A 2
C19A C 0.1727(9) 0.8679(18) 0.344(2) 0.045(3) Uani 0.48(4) 1 d D U P A 2
H19A H 0.173132 0.863799 0.265265 0.054 Uiso 0.48(4) 1 calc R U P A 2
H19B H 0.222610 0.867788 0.378974 0.054 Uiso 0.48(4) 1 calc R U P A 2
C20A C 0.1349(10) 0.9805(16) 0.373(2) 0.053(3) Uani 0.48(4) 1 d D U P A 2
H20A H 0.138066 0.986762 0.452003 0.064 Uiso 0.48(4) 1 calc R U P A 2
H20B H 0.159891 1.047751 0.346722 0.064 Uiso 0.48(4) 1 calc R U P A 2
C21A C 0.0602(10) 0.9839(17) 0.327(2) 0.055(3) Uani 0.48(4) 1 d D U P A 2
H21A H 0.056943 0.985630 0.247499 0.066 Uiso 0.48(4) 1 calc R U P A 2
H21B H 0.038008 1.055434 0.350145 0.066 Uiso 0.48(4) 1 calc R U P A 2
C22A C 0.0202(9) 0.882(2) 0.360(2) 0.054(3) Uani 0.48(4) 1 d D U P A 2
H22A H -0.029469 0.884198 0.324190 0.065 Uiso 0.48(4) 1 calc R U P A 2
H22B H 0.018933 0.884368 0.438652 0.065 Uiso 0.48(4) 1 calc R U P A 2
C23A C 0.0560(11) 0.7658(18) 0.331(3) 0.046(3) Uani 0.48(4) 1 d D U P A 2
H23A H 0.030386 0.699373 0.357210 0.055 Uiso 0.48(4) 1 calc R U P A 2
H23B H 0.053280 0.758938 0.251587 0.055 Uiso 0.48(4) 1 calc R U P A 2
C18 C 0.1348(10) 0.7503(14) 0.383(2) 0.038(2) Uani 0.52(4) 1 d D U P A 1
H18B H 0.127019 0.742766 0.460176 0.046 Uiso 0.52(4) 1 calc R U P A 1
C19 C 0.1709(8) 0.8655(16) 0.3747(19) 0.048(3) Uani 0.52(4) 1 d D U P A 1
H19C H 0.179618 0.878487 0.299613 0.057 Uiso 0.52(4) 1 calc R U P A 1
H19D H 0.217485 0.865502 0.420739 0.057 Uiso 0.52(4) 1 calc R U P A 1
C20 C 0.1236(10) 0.9642(15) 0.410(2) 0.053(3) Uani 0.52(4) 1 d D U P A 1
H20C H 0.120421 0.956309 0.487832 0.063 Uiso 0.52(4) 1 calc R U P A 1
H20D H 0.146593 1.039306 0.398955 0.063 Uiso 0.52(4) 1 calc R U P A 1
C21 C 0.0518(9) 0.9641(16) 0.3513(19) 0.058(3) Uani 0.52(4) 1 d D U P A 1
H21C H 0.054346 0.980930 0.274693 0.069 Uiso 0.52(4) 1 calc R U P A 1
H21D H 0.023215 1.025616 0.379951 0.069 Uiso 0.52(4) 1 calc R U P A 1
C22 C 0.0159(8) 0.8498(19) 0.3609(19) 0.055(3) Uani 0.52(4) 1 d D U P A 1
H22C H -0.032026 0.851412 0.318731 0.065 Uiso 0.52(4) 1 calc R U P A 1
H22D H 0.010041 0.835504 0.436956 0.065 Uiso 0.52(4) 1 calc R U P A 1
C23 C 0.0608(10) 0.7496(16) 0.319(2) 0.049(2) Uani 0.52(4) 1 d D U P A 1
H23C H 0.037323 0.674447 0.327811 0.059 Uiso 0.52(4) 1 calc R U P A 1
H23D H 0.064549 0.760834 0.241849 0.059 Uiso 0.52(4) 1 calc R U P A 1
Cl3 Cl 0.3095(5) 1.2088(4) 0.2334(3) 0.079(2) Uani 0.803(18) 1 d D . P B 1
Cl4 Cl 0.31131(12) 1.13114(18) 0.45233(16) 0.0682(5) Uani 0.803(18) 1 d . . P B
1
C24 C 0.3314(5) 1.0996(7) 0.3238(7) 0.075(3) Uani 0.803(18) 1 d D . P B 1
H24A H 0.383036 1.083661 0.327762 0.090 Uiso 0.803(18) 1 calc R U P B 1
H24B H 0.305510 1.028792 0.297489 0.090 Uiso 0.803(18) 1 calc R U P B 1
Cl3A Cl 0.2740(10) 1.1748(17) 0.2249(9) 0.065(5) Uiso 0.197(18) 1 d D . P B 2
Cl4A Cl 0.31131(12) 1.13114(18) 0.45233(16) 0.0682(5) Uani 0.197(18) 1 d . . P
B 2
C24A C 0.3314(5) 1.0996(7) 0.3238(7) 0.075(3) Uani 0.197(18) 1 d D . P B 2
H24C H 0.326559 1.015534 0.310704 0.090 Uiso 0.197(18) 1 calc R U P B 2
H24D H 0.381372 1.121541 0.318536 0.090 Uiso 0.197(18) 1 calc R U P B 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
Co1 N2 2.078(4) . ?
Co1 N1 2.277(4) . ?
Co1 Cl1 2.2988(14) . ?
Co1 Cl2 2.3232(14) . ?
Co1 P1 2.3812(15) . ?
P1 C18 1.772(18) . ?
P1 C1 1.828(6) . ?
P1 C12 1.845(7) . ?
P1 C12A 1.852(9) . ?
P1 C18A 1.910(19) . ?
N1 C3 1.454(6) . ?
N1 C2 1.486(7) . ?
N1 H1N 1.0000 . ?
N2 C10 1.314(7) . ?
N2 C11 1.368(6) . ?
C1 C2 1.534(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.378(7) . ?
C3 C11 1.416(7) . ?
C4 C5 1.411(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.348(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.419(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.405(8) . ?
C7 C11 1.413(7) . ?
C8 C9 1.357(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.403(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C17 1.523(11) . ?
C12 C13 1.525(10) . ?
C12 H12A 1.0000 . ?
C13 C14 1.543(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.506(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.543(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C12A C17A 1.526(13) . ?
C12A C13A 1.526(12) . ?
C12A H12B 1.0000 . ?
C13A C14A 1.545(13) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C15A 1.503(17) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.515(16) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.542(12) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.514(12) . ?
C18A C23A 1.523(10) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.554(11) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.458(12) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.495(13) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.568(12) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C18 C19 1.509(11) . ?
C18 C23 1.523(11) . ?
C18 H18B 1.0000 . ?
C19 C20 1.552(11) . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 C21 1.461(12) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 C22 1.499(13) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 C23 1.569(12) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
Cl3 C24 1.714(8) . ?
Cl4 C24 1.745(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Cl3A C24A 1.769(11) . ?
Cl4A C24A 1.745(8) . ?
C24A H24C 0.9900 . ?
C24A H24D 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 Co1 N1 77.09(16) . . ?
N2 Co1 Cl1 115.14(12) . . ?
N1 Co1 Cl1 84.11(11) . . ?
N2 Co1 Cl2 98.06(12) . . ?
N1 Co1 Cl2 174.04(12) . . ?
Cl1 Co1 Cl2 101.21(6) . . ?
N2 Co1 P1 120.05(13) . . ?
N1 Co1 P1 79.56(11) . . ?
Cl1 Co1 P1 116.26(6) . . ?
Cl2 Co1 P1 100.22(6) . . ?
C18 P1 C1 107.9(9) . . ?
C18 P1 C12 105.6(8) . . ?
C1 P1 C12 103.2(5) . . ?
C1 P1 C12A 111.3(9) . . ?
C1 P1 C18A 106.1(10) . . ?
C12A P1 C18A 103.8(11) . . ?
C18 P1 Co1 116.1(7) . . ?
C1 P1 Co1 104.09(18) . . ?
C12 P1 Co1 118.7(4) . . ?
C12A P1 Co1 116.5(9) . . ?
C18A P1 Co1 114.8(7) . . ?
C3 N1 C2 110.3(4) . . ?
C3 N1 Co1 106.0(3) . . ?
C2 N1 Co1 115.4(3) . . ?
C3 N1 H1N 108.3 . . ?
C2 N1 H1N 108.3 . . ?
Co1 N1 H1N 108.3 . . ?
C10 N2 C11 117.8(5) . . ?
C10 N2 Co1 124.4(4) . . ?
C11 N2 Co1 115.7(3) . . ?
C2 C1 P1 110.5(4) . . ?
C2 C1 H1A 109.5 . . ?
P1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 109.2(4) . . ?
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 119.5(5) . . ?
C4 C3 N1 123.2(5) . . ?
C11 C3 N1 117.3(4) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C11 117.3(5) . . ?
C8 C7 C6 123.9(5) . . ?
C11 C7 C6 118.7(5) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 123.4(5) . . ?
N2 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?
N2 C11 C7 122.5(5) . . ?
N2 C11 C3 117.6(4) . . ?
C7 C11 C3 120.0(5) . . ?
C17 C12 C13 110.8(7) . . ?
C17 C12 P1 109.7(7) . . ?
C13 C12 P1 110.8(7) . . ?
C17 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
P1 C12 H12A 108.5 . . ?
C12 C13 C14 112.9(8) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 110.6(9) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.0(8) . . ?
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 111.9(8) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C12 C17 C16 111.8(8) . . ?
C12 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C12 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17A C12A C13A 109.7(12) . . ?
C17A C12A P1 112.0(15) . . ?
C13A C12A P1 110.7(14) . . ?
C17A C12A H12B 108.1 . . ?
C13A C12A H12B 108.1 . . ?
P1 C12A H12B 108.1 . . ?
C12A C13A C14A 113.0(12) . . ?
C12A C13A H13C 109.0 . . ?
C14A C13A H13C 109.0 . . ?
C12A C13A H13D 109.0 . . ?
C14A C13A H13D 109.0 . . ?
H13C C13A H13D 107.8 . . ?
C15A C14A C13A 109.8(14) . . ?
C15A C14A H14C 109.7 . . ?
C13A C14A H14C 109.7 . . ?
C15A C14A H14D 109.7 . . ?
C13A C14A H14D 109.7 . . ?
H14C C14A H14D 108.2 . . ?
C14A C15A C16A 109.9(13) . . ?
C14A C15A H15C 109.7 . . ?
C16A C15A H15C 109.7 . . ?
C14A C15A H15D 109.7 . . ?
C16A C15A H15D 109.7 . . ?
H15C C15A H15D 108.2 . . ?
C15A C16A C17A 112.4(12) . . ?
C15A C16A H16C 109.1 . . ?
C17A C16A H16C 109.1 . . ?
C15A C16A H16D 109.1 . . ?
C17A C16A H16D 109.1 . . ?
H16C C16A H16D 107.8 . . ?
C12A C17A C16A 113.2(12) . . ?
C12A C17A H17C 108.9 . . ?
C16A C17A H17C 108.9 . . ?
C12A C17A H17D 108.9 . . ?
C16A C17A H17D 108.9 . . ?
H17C C17A H17D 107.7 . . ?
C19A C18A C23A 110.3(10) . . ?
C19A C18A P1 107.5(14) . . ?
C23A C18A P1 116.8(13) . . ?
C19A C18A H18A 107.3 . . ?
C23A C18A H18A 107.3 . . ?
P1 C18A H18A 107.3 . . ?
C18A C19A C20A 109.5(10) . . ?
C18A C19A H19A 109.8 . . ?
C20A C19A H19A 109.8 . . ?
C18A C19A H19B 109.8 . . ?
C20A C19A H19B 109.8 . . ?
H19A C19A H19B 108.2 . . ?
C21A C20A C19A 112.4(10) . . ?
C21A C20A H20A 109.1 . . ?
C19A C20A H20A 109.1 . . ?
C21A C20A H20B 109.1 . . ?
C19A C20A H20B 109.1 . . ?
H20A C20A H20B 107.8 . . ?
C20A C21A C22A 111.5(11) . . ?
C20A C21A H21A 109.3 . . ?
C22A C21A H21A 109.3 . . ?
C20A C21A H21B 109.3 . . ?
C22A C21A H21B 109.3 . . ?
H21A C21A H21B 108.0 . . ?
C21A C22A C23A 111.2(10) . . ?
C21A C22A H22A 109.4 . . ?
C23A C22A H22A 109.4 . . ?
C21A C22A H22B 109.4 . . ?
C23A C22A H22B 109.4 . . ?
H22A C22A H22B 108.0 . . ?
C18A C23A C22A 109.4(9) . . ?
C18A C23A H23A 109.8 . . ?
C22A C23A H23A 109.8 . . ?
C18A C23A H23B 109.8 . . ?
C22A C23A H23B 109.8 . . ?
H23A C23A H23B 108.2 . . ?
C19 C18 C23 111.1(9) . . ?
C19 C18 P1 114.1(13) . . ?
C23 C18 P1 113.7(13) . . ?
C19 C18 H18B 105.7 . . ?
C23 C18 H18B 105.7 . . ?
P1 C18 H18B 105.7 . . ?
C18 C19 C20 110.4(9) . . ?
C18 C19 H19C 109.6 . . ?
C20 C19 H19C 109.6 . . ?
C18 C19 H19D 109.6 . . ?
C20 C19 H19D 109.6 . . ?
H19C C19 H19D 108.1 . . ?
C21 C20 C19 112.8(10) . . ?
C21 C20 H20C 109.0 . . ?
C19 C20 H20C 109.0 . . ?
C21 C20 H20D 109.0 . . ?
C19 C20 H20D 109.0 . . ?
H20C C20 H20D 107.8 . . ?
C20 C21 C22 111.2(10) . . ?
C20 C21 H21C 109.4 . . ?
C22 C21 H21C 109.4 . . ?
C20 C21 H21D 109.4 . . ?
C22 C21 H21D 109.4 . . ?
H21C C21 H21D 108.0 . . ?
C21 C22 C23 110.8(9) . . ?
C21 C22 H22C 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C21 C22 H22D 109.5 . . ?
C23 C22 H22D 109.5 . . ?
H22C C22 H22D 108.1 . . ?
C18 C23 C22 108.6(10) . . ?
C18 C23 H23C 110.0 . . ?
C22 C23 H23C 110.0 . . ?
C18 C23 H23D 110.0 . . ?
C22 C23 H23D 110.0 . . ?
H23C C23 H23D 108.3 . . ?
Cl3 C24 Cl4 113.3(4) . . ?
Cl3 C24 H24A 108.9 . . ?
Cl4 C24 H24A 108.9 . . ?
Cl3 C24 H24B 108.9 . . ?
Cl4 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
Cl4A C24A Cl3A 111.1(6) . . ?
Cl4A C24A H24C 109.4 . . ?
Cl3A C24A H24C 109.4 . . ?
Cl4A C24A H24D 109.4 . . ?
Cl3A C24A H24D 109.4 . . ?
H24C C24A H24D 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
C18 P1 C1 C2 153.3(7) . . . . ?
C12 P1 C1 C2 -95.2(6) . . . . ?
C12A P1 C1 C2 -96.8(10) . . . . ?
C18A P1 C1 C2 151.0(8) . . . . ?
Co1 P1 C1 C2 29.4(4) . . . . ?
C3 N1 C2 C1 167.8(5) . . . . ?
Co1 N1 C2 C1 47.7(6) . . . . ?
P1 C1 C2 N1 -49.6(6) . . . . ?
C2 N1 C3 C4 73.2(6) . . . . ?
Co1 N1 C3 C4 -161.1(4) . . . . ?
C2 N1 C3 C11 -105.7(5) . . . . ?
Co1 N1 C3 C11 20.0(5) . . . . ?
C11 C3 C4 C5 1.8(8) . . . . ?
N1 C3 C4 C5 -177.1(5) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C4 C5 C6 C7 0.5(10) . . . . ?
C5 C6 C7 C8 179.7(6) . . . . ?
C5 C6 C7 C11 -1.2(9) . . . . ?
C11 C7 C8 C9 -0.7(8) . . . . ?
C6 C7 C8 C9 178.4(6) . . . . ?
C7 C8 C9 C10 -1.4(9) . . . . ?
C11 N2 C10 C9 -1.0(8) . . . . ?
Co1 N2 C10 C9 -163.4(4) . . . . ?
C8 C9 C10 N2 2.4(9) . . . . ?
C10 N2 C11 C7 -1.3(8) . . . . ?
Co1 N2 C11 C7 162.6(4) . . . . ?
C10 N2 C11 C3 179.5(5) . . . . ?
Co1 N2 C11 C3 -16.5(6) . . . . ?
C8 C7 C11 N2 2.2(8) . . . . ?
C6 C7 C11 N2 -177.0(5) . . . . ?
C8 C7 C11 C3 -178.7(5) . . . . ?
C6 C7 C11 C3 2.2(8) . . . . ?
C4 C3 C11 N2 176.7(5) . . . . ?
N1 C3 C11 N2 -4.4(7) . . . . ?
C4 C3 C11 C7 -2.5(8) . . . . ?
N1 C3 C11 C7 176.4(5) . . . . ?
C18 P1 C12 C17 -69.4(12) . . . . ?
C1 P1 C12 C17 177.4(7) . . . . ?
Co1 P1 C12 C17 62.9(9) . . . . ?
C18 P1 C12 C13 167.9(12) . . . . ?
C1 P1 C12 C13 54.7(9) . . . . ?
Co1 P1 C12 C13 -59.7(9) . . . . ?
C17 C12 C13 C14 52.9(12) . . . . ?
P1 C12 C13 C14 174.9(9) . . . . ?
C12 C13 C14 C15 -55.2(12) . . . . ?
C13 C14 C15 C16 56.3(11) . . . . ?
C14 C15 C16 C17 -56.7(12) . . . . ?
C13 C12 C17 C16 -52.0(11) . . . . ?
P1 C12 C17 C16 -174.7(8) . . . . ?
C15 C16 C17 C12 54.7(13) . . . . ?
C1 P1 C12A C17A -172.0(15) . . . . ?
C18A P1 C12A C17A -58.4(19) . . . . ?
Co1 P1 C12A C17A 68.9(19) . . . . ?
C1 P1 C12A C13A 65.3(18) . . . . ?
C18A P1 C12A C13A 178.9(18) . . . . ?
Co1 P1 C12A C13A -54(2) . . . . ?
C17A C12A C13A C14A 53(2) . . . . ?
P1 C12A C13A C14A 177.4(19) . . . . ?
C12A C13A C14A C15A -59(2) . . . . ?
C13A C14A C15A C16A 59(2) . . . . ?
C14A C15A C16A C17A -56(2) . . . . ?
C13A C12A C17A C16A -50(2) . . . . ?
P1 C12A C17A C16A -172.9(18) . . . . ?
C15A C16A C17A C12A 53(2) . . . . ?
C23A C18A C19A C20A 57.5(18) . . . . ?
P1 C18A C19A C20A -174.0(14) . . . . ?
C18A C19A C20A C21A -57.3(18) . . . . ?
C19A C20A C21A C22A 56.5(18) . . . . ?
C20A C21A C22A C23A -55.8(19) . . . . ?
C19A C18A C23A C22A -57.5(18) . . . . ?
P1 C18A C23A C22A 179.3(19) . . . . ?
C21A C22A C23A C18A 56.1(18) . . . . ?
C1 P1 C18 C19 -74.5(17) . . . . ?
C12 P1 C18 C19 175.6(15) . . . . ?
Co1 P1 C18 C19 42(2) . . . . ?
C1 P1 C18 C23 54.3(14) . . . . ?
C12 P1 C18 C23 -55.6(15) . . . . ?
Co1 P1 C18 C23 170.7(11) . . . . ?
C23 C18 C19 C20 55.6(17) . . . . ?
P1 C18 C19 C20 -174.3(15) . . . . ?
C18 C19 C20 C21 -54.7(17) . . . . ?
C19 C20 C21 C22 55.8(17) . . . . ?
C20 C21 C22 C23 -57.6(17) . . . . ?
C19 C18 C23 C22 -57.5(17) . . . . ?
P1 C18 C23 C22 172.2(17) . . . . ?
C21 C22 C23 C18 57.9(16) . . . . ?

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 Cl2 1.00 2.41 3.337(4) 154.2 4_575

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_5_d17172a_a_tw
_database_code_depnum_ccdc_archive 'CCDC 1872336'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-22 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         'C30 H54 Cl4 Co2 N4 P2'
_chemical_formula_sum            'C30 H54 Cl4 Co2 N4 P2'
_chemical_formula_weight         792.37

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      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                   7.8917(3)
_cell_length_b                   8.7060(3)
_cell_length_c                   14.1523(5)
_cell_angle_alpha                77.9480(10)
_cell_angle_beta                 79.0470(10)
_cell_angle_gamma                88.846(2)
_cell_volume                     933.39(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7939
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      66.85

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             414
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    10.601
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            3253
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.252
_diffrn_reflns_theta_max         66.996
_diffrn_reflns_theta_full        66.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             3253
_reflns_number_gt                2981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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 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)+(0.0215P)²+0.5655P] 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         3253
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.68801(7) 0.19333(6) 0.69909(4) 0.01096(17) Uani 1 1 d . . . . .
Cl1 Cl 0.80461(11) 0.05434(9) 0.82143(6) 0.0171(2) Uani 1 1 d . . . . .
Cl2 Cl 0.78336(11) 0.11495(9) 0.55625(6) 0.0173(2) Uani 1 1 d . . . . .
P1 P 0.38335(11) 0.19340(9) 0.70750(6) 0.0116(2) Uani 1 1 d . . . . .
N1 N 0.7627(4) 0.4226(3) 0.6877(2) 0.0130(6) Uani 1 1 d . . . . .
N2 N 0.7927(4) 0.4953(4) 0.5185(2) 0.0135(6) Uani 1 1 d . . . . .
C1 C 0.7742(5) 0.4589(4) 0.7750(3) 0.0175(7) Uani 1 1 d . . . . .
H1A H 0.754923 0.377679 0.832491 0.021 Uiso 1 1 calc R U . . .
C2 C 0.8123(5) 0.6076(4) 0.7841(3) 0.0198(8) Uani 1 1 d . . . . .
H2A H 0.819344 0.628675 0.846449 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8403(5) 0.7267(4) 0.7000(3) 0.0187(8) Uani 1 1 d . . . . .
H3A H 0.866272 0.830771 0.704375 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8303(4) 0.6932(4) 0.6108(3) 0.0161(7) Uani 1 1 d . . . . .
H4A H 0.847184 0.774266 0.553250 0.019 Uiso 1 1 calc R U . . .
C5 C 0.7949(4) 0.5380(4) 0.6050(2) 0.0130(7) Uani 1 1 d . . . . .
C6 C 0.8078(4) 0.6054(4) 0.4242(2) 0.0135(7) Uani 1 1 d . . . . .
H6A H 0.859258 0.552242 0.370482 0.016 Uiso 1 1 calc R U . . .
H6B H 0.885110 0.694407 0.422709 0.016 Uiso 1 1 calc R U . . .
C7 C 0.6315(4) 0.6669(4) 0.4083(2) 0.0135(7) Uani 1 1 d . . . . .
H7A H 0.582891 0.718072 0.463507 0.016 Uiso 1 1 calc R U . . .
H7B H 0.555753 0.575102 0.413380 0.016 Uiso 1 1 calc R U . . .
C8 C 0.2905(4) 0.0069(4) 0.6960(3) 0.0162(7) Uani 1 1 d . . . . .
H8A H 0.172567 -0.007832 0.736269 0.019 Uiso 1 1 calc R U . . .
H8B H 0.280577 0.013968 0.626500 0.019 Uiso 1 1 calc R U . . .
C9 C 0.3970(5) -0.1371(4) 0.7283(3) 0.0178(7) Uani 1 1 d . . . . .
H9A H 0.520461 -0.112742 0.696271 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3386(5) -0.2785(4) 0.6944(3) 0.0234(8) Uani 1 1 d . . . . .
H10A H 0.345892 -0.252447 0.622897 0.035 Uiso 1 1 calc R U . . .
H10B H 0.413349 -0.367277 0.711412 0.035 Uiso 1 1 calc R U . . .
H10C H 0.219093 -0.307046 0.726902 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3864(5) -0.1759(4) 0.8396(3) 0.0222(8) Uani 1 1 d . . . . .
H11A H 0.424278 -0.084167 0.860687 0.033 Uiso 1 1 calc R U . . .
H11B H 0.267012 -0.204194 0.872447 0.033 Uiso 1 1 calc R U . . .
H11C H 0.461268 -0.264425 0.856957 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2267(4) 0.2711(4) 0.7986(2) 0.0157(7) Uani 1 1 d . . . . .
H12A H 0.251508 0.384953 0.788930 0.019 Uiso 1 1 calc R U . . .
H12B H 0.110432 0.260151 0.783730 0.019 Uiso 1 1 calc R U . . .
C13 C 0.2189(4) 0.1974(4) 0.9079(2) 0.0154(7) Uani 1 1 d . . . . .
H13A H 0.204093 0.081026 0.917463 0.018 Uiso 1 1 calc R U . . .
C14 C 0.3832(5) 0.2313(5) 0.9420(3) 0.0243(9) Uani 1 1 d . . . . .
H14A H 0.482412 0.190782 0.902150 0.036 Uiso 1 1 calc R U . . .
H14B H 0.397948 0.344941 0.934576 0.036 Uiso 1 1 calc R U . . .
H14C H 0.374924 0.179930 1.011353 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0624(5) 0.2601(5) 0.9697(3) 0.0225(8) Uani 1 1 d . . . . .
H15A H -0.042698 0.237756 0.947142 0.034 Uiso 1 1 calc R U . . .
H15B H 0.053434 0.208835 1.039044 0.034 Uiso 1 1 calc R U . . .
H15C H 0.076458 0.373846 0.962266 0.034 Uiso 1 1 calc R U . . .
H2N H 0.783(6) 0.399(6) 0.521(3) 0.021(11) Uiso 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
Co1 N1 2.057(3) . ?
Co1 Cl1 2.2348(9) . ?
Co1 Cl2 2.2573(9) . ?
Co1 P1 2.3846(9) . ?
P1 C12 1.837(3) . ?
P1 C8 1.845(4) . ?
P1 C7 1.848(3) 2_666 ?
N1 C1 1.357(5) . ?
N1 C5 1.360(4) . ?
N2 C5 1.356(5) . ?
N2 C6 1.456(4) . ?
N2 H2N 0.84(5) . ?
C1 C2 1.371(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(5) . ?
C4 H4A 0.9500 . ?
C6 C7 1.520(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.534(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(5) . ?
C9 C11 1.526(5) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.536(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(5) . ?
C13 C15 1.533(5) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 Cl1 105.13(8) . . ?
N1 Co1 Cl2 110.69(8) . . ?
Cl1 Co1 Cl2 111.57(4) . . ?
N1 Co1 P1 106.52(8) . . ?
Cl1 Co1 P1 121.05(4) . . ?
Cl2 Co1 P1 101.72(4) . . ?
C12 P1 C8 106.70(16) . . ?
C12 P1 C7 102.33(15) . 2_666 ?
C8 P1 C7 105.12(16) . 2_666 ?
C12 P1 Co1 124.71(12) . . ?
C8 P1 Co1 114.70(11) . . ?
C7 P1 Co1 100.53(11) 2_666 . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Co1 114.0(2) . . ?
C5 N1 Co1 127.5(2) . . ?
C5 N2 C6 124.2(3) . . ?
C5 N2 H2N 116(3) . . ?
C6 N2 H2N 120(3) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N2 C5 N1 116.8(3) . . ?
N2 C5 C4 122.6(3) . . ?
N1 C5 C4 120.6(3) . . ?
N2 C6 C7 110.5(3) . . ?
N2 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 P1 118.6(2) . 2_666 ?
C6 C7 H7A 107.7 . . ?
P1 C7 H7A 107.7 2_666 . ?
C6 C7 H7B 107.7 . . ?
P1 C7 H7B 107.7 2_666 . ?
H7A C7 H7B 107.1 . . ?
C9 C8 P1 113.6(2) . . ?
C9 C8 H8A 108.8 . . ?
P1 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
P1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C11 110.1(3) . . ?
C10 C9 C8 110.5(3) . . ?
C11 C9 C8 111.8(3) . . ?
C10 C9 H9A 108.1 . . ?
C11 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 117.9(2) . . ?
C13 C12 H12A 107.8 . . ?
P1 C12 H12A 107.8 . . ?
C13 C12 H12B 107.8 . . ?
P1 C12 H12B 107.8 . . ?
H12A C12 H12B 107.2 . . ?
C14 C13 C15 110.1(3) . . ?
C14 C13 C12 111.8(3) . . ?
C15 C13 C12 109.3(3) . . ?
C14 C13 H13A 108.5 . . ?
C15 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
C5 N1 C1 C2 1.8(5) . . . . ?
Co1 N1 C1 C2 -176.2(3) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C6 N2 C5 N1 173.8(3) . . . . ?
C6 N2 C5 C4 -6.8(5) . . . . ?
C1 N1 C5 N2 176.1(3) . . . . ?
Co1 N1 C5 N2 -6.3(4) . . . . ?
C1 N1 C5 C4 -3.3(5) . . . . ?
Co1 N1 C5 C4 174.3(2) . . . . ?
C3 C4 C5 N2 -176.3(3) . . . . ?
C3 C4 C5 N1 3.1(5) . . . . ?
C5 N2 C6 C7 -86.8(4) . . . . ?
N2 C6 C7 P1 -179.0(2) . . . 2_666 ?
C12 P1 C8 C9 -116.6(3) . . . . ?
C7 P1 C8 C9 135.3(3) 2_666 . . . ?
Co1 P1 C8 C9 25.8(3) . . . . ?
P1 C8 C9 C10 -166.4(3) . . . . ?
P1 C8 C9 C11 70.6(3) . . . . ?
C8 P1 C12 C13 77.7(3) . . . . ?
C7 P1 C12 C13 -172.1(3) 2_666 . . . ?
Co1 P1 C12 C13 -59.9(3) . . . . ?
P1 C12 C13 C14 66.8(4) . . . . ?
P1 C12 C13 C15 -171.1(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
N2 H2N Cl2 0.84(5) 2.42(5) 3.243(3) 169(4) .

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.445
_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_6_d1844_a
_database_code_depnum_ccdc_archive 'CCDC 1872337'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-22 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 H21 Cl2 Co N2 P'
_chemical_formula_sum            'C23 H21 Cl2 Co N2 P'
_chemical_formula_weight         486.22

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'
Co Co 0.3494 0.9721 '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                   10.1359(8)
_cell_length_b                   11.6672(11)
_cell_length_c                   18.8632(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.513(2)
_cell_angle_gamma                90
_cell_volume                     2216.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4521
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.39

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.100
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6489
_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            27651
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         27.585
_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             5103
_reflns_number_gt                2994
_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)+(0.0376P)²] 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         5103
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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 0.32357(4) 0.60995(4) 0.61845(2) 0.01732(12) Uani 1 1 d . . . . .
Cl2 Cl 0.23959(7) 0.78633(7) 0.64972(4) 0.02418(19) Uani 1 1 d . . . . .
Cl1 Cl 0.41615(7) 0.66640(7) 0.51771(4) 0.02413(19) Uani 1 1 d . . . . .
P1 P 0.48913(7) 0.56095(7) 0.71500(4) 0.01777(19) Uani 1 1 d . . . . .
N1 N 0.3689(2) 0.4257(2) 0.58796(13) 0.0166(6) Uani 1 1 d . . . . .
N2 N 0.1430(2) 0.5220(2) 0.61848(13) 0.0183(6) Uani 1 1 d . . . . .
C1 C 0.5432(3) 0.4185(3) 0.68989(15) 0.0195(7) Uani 1 1 d . . . . .
H1A H 0.615838 0.425678 0.659200 0.023 Uiso 1 1 calc R U . . .
H1B H 0.577160 0.374929 0.733168 0.023 Uiso 1 1 calc R U . . .
C2 C 0.4264(3) 0.3557(3) 0.64991(15) 0.0197(7) Uani 1 1 d . . . . .
H2A H 0.456290 0.280788 0.632939 0.024 Uiso 1 1 calc R U . . .
H2B H 0.357897 0.341384 0.682303 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2458(3) 0.3745(3) 0.55678(15) 0.0172(7) Uani 1 1 d . . . . .
C4 C 0.2371(3) 0.2807(3) 0.51281(16) 0.0244(8) Uani 1 1 d . . . . .
H4A H 0.315322 0.248108 0.497903 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1118(3) 0.2326(3) 0.48966(16) 0.0284(8) Uani 1 1 d . . . . .
H5A H 0.106405 0.168988 0.458051 0.034 Uiso 1 1 calc R U . . .
C6 C -0.0021(3) 0.2759(3) 0.51185(16) 0.0247(8) Uani 1 1 d . . . . .
H6A H -0.085258 0.241314 0.496502 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0042(3) 0.3719(3) 0.55752(15) 0.0190(7) Uani 1 1 d . . . . .
C8 C -0.1077(3) 0.4222(3) 0.58381(17) 0.0256(8) Uani 1 1 d . . . . .
H8A H -0.193580 0.390509 0.571636 0.031 Uiso 1 1 calc R U . . .
C9 C -0.0916(3) 0.5164(3) 0.62667(18) 0.0282(8) Uani 1 1 d . . . . .
H9A H -0.165345 0.548648 0.646382 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0354(3) 0.5653(3) 0.64142(17) 0.0257(8) Uani 1 1 d . . . . .
H10A H 0.044065 0.633220 0.669379 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1295(3) 0.4236(3) 0.57834(15) 0.0176(7) Uani 1 1 d . . . . .
C12 C 0.4223(3) 0.5473(3) 0.80050(15) 0.0179(7) Uani 1 1 d . . . . .
C13 C 0.4749(3) 0.4744(3) 0.85453(16) 0.0221(7) Uani 1 1 d . . . . .
H13A H 0.548204 0.426766 0.847287 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4218(3) 0.4704(3) 0.91890(16) 0.0270(8) Uani 1 1 d . . . . .
H14A H 0.458051 0.419615 0.955377 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3152(3) 0.5407(3) 0.93029(17) 0.0313(9) Uani 1 1 d . . . . .
H15A H 0.279100 0.538824 0.974607 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2626(3) 0.6130(3) 0.87670(17) 0.0296(8) Uani 1 1 d . . . . .
H16A H 0.189543 0.660867 0.884165 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3150(3) 0.6169(3) 0.81196(16) 0.0235(7) Uani 1 1 d . . . . .
H17A H 0.277659 0.666962 0.775355 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6455(3) 0.6385(3) 0.73391(15) 0.0189(7) Uani 1 1 d . . . . .
C19 C 0.7406(3) 0.6084(3) 0.79009(16) 0.0238(7) Uani 1 1 d . . . . .
H19A H 0.724329 0.546316 0.820523 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8588(3) 0.6687(3) 0.80165(17) 0.0278(8) Uani 1 1 d . . . . .
H20A H 0.923357 0.647631 0.839908 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8832(3) 0.7591(3) 0.75799(17) 0.0282(8) Uani 1 1 d . . . . .
H21A H 0.963951 0.800770 0.766592 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7903(3) 0.7891(3) 0.70167(17) 0.0263(8) Uani 1 1 d . . . . .
H22A H 0.807406 0.851206 0.671438 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6719(3) 0.7283(3) 0.68926(16) 0.0220(7) Uani 1 1 d . . . . .
H23A H 0.608737 0.748368 0.650106 0.026 Uiso 1 1 calc R U . . .
H1N H 0.423(3) 0.422(3) 0.5569(16) 0.026 Uiso 1 1 d . 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 N2 2.098(2) . ?
Co1 N1 2.285(3) . ?
Co1 Cl1 2.3087(8) . ?
Co1 Cl2 2.3283(9) . ?
Co1 P1 2.4013(8) . ?
P1 C18 1.825(3) . ?
P1 C12 1.826(3) . ?
P1 C1 1.829(3) . ?
N1 C3 1.447(3) . ?
N1 C2 1.489(4) . ?
N1 H1N 0.85(3) . ?
N2 C10 1.320(4) . ?
N2 C11 1.374(4) . ?
C1 C2 1.518(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 1.412(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.368(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.410(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.416(4) . ?
C7 C11 1.420(4) . ?
C8 C9 1.363(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.406(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C13 1.387(4) . ?
C12 C17 1.394(4) . ?
C13 C14 1.384(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.390(4) . ?
C18 C19 1.394(4) . ?
C19 C20 1.385(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 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
N2 Co1 N1 74.94(9) . . ?
N2 Co1 Cl1 125.15(7) . . ?
N1 Co1 Cl1 87.08(7) . . ?
N2 Co1 Cl2 95.07(7) . . ?
N1 Co1 Cl2 170.00(7) . . ?
Cl1 Co1 Cl2 98.68(3) . . ?
N2 Co1 P1 114.69(7) . . ?
N1 Co1 P1 79.85(6) . . ?
Cl1 Co1 P1 112.20(3) . . ?
Cl2 Co1 P1 105.21(3) . . ?
C18 P1 C12 105.76(13) . . ?
C18 P1 C1 102.81(13) . . ?
C12 P1 C1 107.57(14) . . ?
C18 P1 Co1 123.16(10) . . ?
C12 P1 Co1 113.16(10) . . ?
C1 P1 Co1 102.95(9) . . ?
C3 N1 C2 109.6(2) . . ?
C3 N1 Co1 107.60(18) . . ?
C2 N1 Co1 112.97(18) . . ?
C3 N1 H1N 107(2) . . ?
C2 N1 H1N 107(2) . . ?
Co1 N1 H1N 113(2) . . ?
C10 N2 C11 117.8(3) . . ?
C10 N2 Co1 124.5(2) . . ?
C11 N2 Co1 116.21(19) . . ?
C2 C1 P1 109.12(19) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 109.8(2) . . ?
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 . . ?
C4 C3 C11 120.0(3) . . ?
C4 C3 N1 124.7(3) . . ?
C11 C3 N1 115.2(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 124.2(3) . . ?
C6 C7 C11 118.9(3) . . ?
C8 C7 C11 117.0(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 123.5(3) . . ?
N2 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?
N2 C11 C3 117.6(3) . . ?
N2 C11 C7 122.5(3) . . ?
C3 C11 C7 119.9(3) . . ?
C13 C12 C17 119.0(3) . . ?
C13 C12 P1 123.5(2) . . ?
C17 C12 P1 117.4(2) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C12 120.1(3) . . ?
C16 C17 H17A 119.9 . . ?
C12 C17 H17A 119.9 . . ?
C23 C18 C19 119.1(3) . . ?
C23 C18 P1 118.6(2) . . ?
C19 C18 P1 122.3(2) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C18 C23 C22 120.3(3) . . ?
C18 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?

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
C18 P1 C1 C2 -161.7(2) . . . . ?
C12 P1 C1 C2 86.9(2) . . . . ?
Co1 P1 C1 C2 -32.8(2) . . . . ?
C3 N1 C2 C1 -171.1(2) . . . . ?
Co1 N1 C2 C1 -51.1(3) . . . . ?
P1 C1 C2 N1 55.1(3) . . . . ?
C2 N1 C3 C4 -78.0(4) . . . . ?
Co1 N1 C3 C4 158.8(3) . . . . ?
C2 N1 C3 C11 98.0(3) . . . . ?
Co1 N1 C3 C11 -25.1(3) . . . . ?
C11 C3 C4 C5 -0.6(4) . . . . ?
N1 C3 C4 C5 175.3(3) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
C5 C6 C7 C8 -179.5(3) . . . . ?
C5 C6 C7 C11 1.4(4) . . . . ?
C6 C7 C8 C9 -178.7(3) . . . . ?
C11 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C10 2.9(5) . . . . ?
C11 N2 C10 C9 -0.3(4) . . . . ?
Co1 N2 C10 C9 165.2(2) . . . . ?
C8 C9 C10 N2 -3.2(5) . . . . ?
C10 N2 C11 C3 -177.1(3) . . . . ?
Co1 N2 C11 C3 16.3(3) . . . . ?
C10 N2 C11 C7 3.9(4) . . . . ?
Co1 N2 C11 C7 -162.8(2) . . . . ?
C4 C3 C11 N2 -175.7(3) . . . . ?
N1 C3 C11 N2 8.0(4) . . . . ?
C4 C3 C11 C7 3.4(4) . . . . ?
N1 C3 C11 C7 -172.8(3) . . . . ?
C6 C7 C11 N2 175.3(3) . . . . ?
C8 C7 C11 N2 -3.9(4) . . . . ?
C6 C7 C11 C3 -3.8(4) . . . . ?
C8 C7 C11 C3 177.0(3) . . . . ?
C18 P1 C12 C13 -72.4(3) . . . . ?
C1 P1 C12 C13 37.0(3) . . . . ?
Co1 P1 C12 C13 150.0(2) . . . . ?
C18 P1 C12 C17 105.8(2) . . . . ?
C1 P1 C12 C17 -144.9(2) . . . . ?
Co1 P1 C12 C17 -31.9(3) . . . . ?
C17 C12 C13 C14 0.1(5) . . . . ?
P1 C12 C13 C14 178.2(2) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C12 -0.2(5) . . . . ?
C13 C12 C17 C16 0.3(5) . . . . ?
P1 C12 C17 C16 -177.9(2) . . . . ?
C12 P1 C18 C23 -134.0(2) . . . . ?
C1 P1 C18 C23 113.3(2) . . . . ?
Co1 P1 C18 C23 -1.8(3) . . . . ?
C12 P1 C18 C19 48.0(3) . . . . ?
C1 P1 C18 C19 -64.7(3) . . . . ?
Co1 P1 C18 C19 -179.7(2) . . . . ?
C23 C18 C19 C20 1.0(5) . . . . ?
P1 C18 C19 C20 179.0(2) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C19 C18 C23 C22 -1.6(4) . . . . ?
P1 C18 C23 C22 -179.6(2) . . . . ?
C21 C22 C23 C18 0.9(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) 2.49(3) 3.295(3) 158(3) 3_666

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.494
_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_9_d1819_a
_database_code_depnum_ccdc_archive 'CCDC 1872340'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-22 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         'C17 H25 Cl2 Fe N2 P'
_chemical_formula_sum            'C17 H25 Cl2 Fe N2 P'
_chemical_formula_weight         415.11

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'
Fe Fe -1.1336 3.1974 '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                   9.4667(3)
_cell_length_b                   14.2123(5)
_cell_length_c                   14.8138(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.426(2)
_cell_angle_gamma                90
_cell_volume                     1938.63(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      4.37
_cell_measurement_theta_max      66.80

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.543
_shelx_estimated_absorpt_T_min   0.449
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5509
_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            34968
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.369
_diffrn_reflns_theta_max         67.274
_diffrn_reflns_theta_full        67.274
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3422
_reflns_number_gt                3063
_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)+(0.0308P)²+1.0597P] 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         3422
_refine_ls_number_parameters     246
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.40645(3) 0.49708(2) 0.27692(2) 0.02091(9) Uani 1 1 d . . . . .
Cl1 Cl 0.54766(5) 0.40811(3) 0.39724(3) 0.03116(12) Uani 1 1 d . . . . .
Cl2 Cl 0.35449(5) 0.39467(3) 0.15156(4) 0.03447(13) Uani 1 1 d . . . . .
P1 P 0.15936(5) 0.53521(3) 0.28864(4) 0.02837(13) Uani 1 1 d . . . . .
N1 N 0.45537(17) 0.62204(11) 0.37739(12) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.50939(16) 0.60138(10) 0.20731(10) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.1919(2) 0.63119(15) 0.37342(15) 0.0345(5) Uani 1 1 d . . . . .
H1A H 0.107344 0.674174 0.361046 0.041 Uiso 1 1 calc R U . . .
H1B H 0.202880 0.605015 0.436599 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3281(2) 0.68609(14) 0.36867(15) 0.0329(5) Uani 1 1 d . . . . .
H2A H 0.311600 0.720176 0.308852 0.039 Uiso 1 1 calc R U . . .
H2B H 0.348870 0.733171 0.419288 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5754(2) 0.67289(14) 0.35652(14) 0.0284(4) Uani 1 1 d . . . . .
C4 C 0.6661(3) 0.73101(17) 0.41736(17) 0.0452(6) Uani 1 1 d . . . . .
H4A H 0.655623 0.736467 0.479397 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7751(3) 0.78301(18) 0.3886(2) 0.0541(7) Uani 1 1 d . . . . .
H5A H 0.839790 0.820817 0.432593 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7895(2) 0.78017(16) 0.30037(19) 0.0455(6) Uani 1 1 d . . . . .
H6A H 0.861147 0.817578 0.281988 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6983(2) 0.72175(14) 0.23558(16) 0.0324(5) Uani 1 1 d . . . . .
C8 C 0.7058(2) 0.71489(15) 0.14199(16) 0.0376(5) Uani 1 1 d . . . . .
H8A H 0.772232 0.752914 0.119003 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6175(2) 0.65354(16) 0.08463(16) 0.0379(5) Uani 1 1 d . . . . .
H9A H 0.619936 0.649386 0.021001 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5231(2) 0.59661(14) 0.12063(14) 0.0308(4) Uani 1 1 d . . . . .
H10A H 0.465570 0.551976 0.080468 0.037 Uiso 1 1 calc R U . . .
C11 C 0.59396(19) 0.66522(12) 0.26512(13) 0.0238(4) Uani 1 1 d . . . . .
C18 C 0.0447(4) 0.4448(3) 0.3282(3) 0.0315(9) Uani 0.705(6) 1 d D . P A 1
H18A H 0.010676 0.399522 0.276024 0.038 Uiso 0.705(6) 1 calc R U P A 1
C19 C 0.1405(4) 0.3912(2) 0.4083(3) 0.0423(11) Uani 0.705(6) 1 d D . P A 1
H19A H 0.082565 0.343188 0.430653 0.063 Uiso 0.705(6) 1 calc R U P A 1
H19B H 0.180660 0.435043 0.458864 0.063 Uiso 0.705(6) 1 calc R U P A 1
H19C H 0.219999 0.360917 0.387145 0.063 Uiso 0.705(6) 1 calc R U P A 1
C20 C -0.0892(9) 0.4866(8) 0.3541(10) 0.044(2) Uani 0.705(6) 1 d D . P A 1
H20A H -0.141725 0.436818 0.378385 0.066 Uiso 0.705(6) 1 calc R U P A 1
H20B H -0.152765 0.514603 0.298938 0.066 Uiso 0.705(6) 1 calc R U P A 1
H20C H -0.058924 0.535159 0.401627 0.066 Uiso 0.705(6) 1 calc R U P A 1
C18A C 0.0943(10) 0.4520(5) 0.3693(7) 0.026(2) Uani 0.295(6) 1 d D . P A 2
H18B H 0.158474 0.458882 0.432861 0.031 Uiso 0.295(6) 1 calc R U P A 2
C19A C 0.1091(8) 0.3529(4) 0.3358(6) 0.036(2) Uani 0.295(6) 1 d D . P A 2
H19D H 0.077034 0.308132 0.377289 0.054 Uiso 0.295(6) 1 calc R U P A 2
H19E H 0.210874 0.340585 0.335665 0.054 Uiso 0.295(6) 1 calc R U P A 2
H19F H 0.048901 0.345631 0.272764 0.054 Uiso 0.295(6) 1 calc R U P A 2
C20A C -0.0620(19) 0.4748(18) 0.374(2) 0.044(5) Uani 0.295(6) 1 d D . P A 2
H20D H -0.093365 0.430634 0.416312 0.065 Uiso 0.295(6) 1 calc R U P A 2
H20E H -0.126009 0.469059 0.311971 0.065 Uiso 0.295(6) 1 calc R U P A 2
H20F H -0.066494 0.539158 0.396821 0.065 Uiso 0.295(6) 1 calc R U P A 2
C21 C 0.0260(2) 0.58149(16) 0.18753(17) 0.0419(5) Uani 1 1 d . . . . .
H21A H -0.055234 0.610621 0.210497 0.050 Uiso 1 1 calc R U . . .
C22 C -0.0375(3) 0.5026(2) 0.1207(2) 0.0680(9) Uani 1 1 d . . . . .
H22A H -0.103788 0.529272 0.065924 0.102 Uiso 1 1 calc R U . . .
H22B H -0.090744 0.458683 0.151636 0.102 Uiso 1 1 calc R U . . .
H22C H 0.041275 0.469053 0.101672 0.102 Uiso 1 1 calc R U . . .
C23 C 0.0939(3) 0.6574(2) 0.1400(2) 0.0622(8) Uani 1 1 d . . . . .
H23A H 0.022553 0.680155 0.085525 0.093 Uiso 1 1 calc R U . . .
H23B H 0.178127 0.631527 0.120554 0.093 Uiso 1 1 calc R U . . .
H23C H 0.125161 0.709595 0.183242 0.093 Uiso 1 1 calc R U . . .
H1N H 0.478(2) 0.5993(16) 0.4355(18) 0.036(6) Uiso 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 2.1626(15) . ?
Fe1 N1 2.2942(16) . ?
Fe1 Cl2 2.3205(5) . ?
Fe1 Cl1 2.3359(5) . ?
Fe1 P1 2.4462(5) . ?
P1 C1 1.831(2) . ?
P1 C21 1.842(2) . ?
P1 C18 1.862(4) . ?
P1 C18A 1.884(9) . ?
N1 C3 1.439(3) . ?
N1 C2 1.491(2) . ?
N1 H1N 0.90(3) . ?
N2 C10 1.322(2) . ?
N2 C11 1.371(2) . ?
C1 C2 1.522(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.368(3) . ?
C3 C11 1.410(3) . ?
C4 C5 1.413(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.346(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.404(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.408(3) . ?
C7 C11 1.419(3) . ?
C8 C9 1.361(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.400(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C18 C19 1.521(5) . ?
C18 C20 1.527(6) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18A C19A 1.510(8) . ?
C18A C20A 1.531(9) . ?
C18A H18B 1.0000 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C23 1.510(4) . ?
C21 C22 1.524(4) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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 Fe1 N1 74.53(6) . . ?
N2 Fe1 Cl2 94.79(4) . . ?
N1 Fe1 Cl2 167.97(5) . . ?
N2 Fe1 Cl1 119.57(4) . . ?
N1 Fe1 Cl1 86.01(4) . . ?
Cl2 Fe1 Cl1 104.39(2) . . ?
N2 Fe1 P1 115.22(4) . . ?
N1 Fe1 P1 80.49(4) . . ?
Cl2 Fe1 P1 99.63(2) . . ?
Cl1 Fe1 P1 116.94(2) . . ?
C1 P1 C21 105.44(10) . . ?
C1 P1 C18 108.41(16) . . ?
C21 P1 C18 99.36(15) . . ?
C1 P1 C18A 93.5(3) . . ?
C21 P1 C18A 118.5(3) . . ?
C1 P1 Fe1 101.66(7) . . ?
C21 P1 Fe1 120.51(8) . . ?
C18 P1 Fe1 120.43(11) . . ?
C18A P1 Fe1 111.4(3) . . ?
C3 N1 C2 109.69(15) . . ?
C3 N1 Fe1 107.45(11) . . ?
C2 N1 Fe1 112.27(12) . . ?
C3 N1 H1N 111.0(15) . . ?
C2 N1 H1N 108.3(15) . . ?
Fe1 N1 H1N 108.1(15) . . ?
C10 N2 C11 117.77(16) . . ?
C10 N2 Fe1 125.79(13) . . ?
C11 N2 Fe1 114.73(12) . . ?
C2 C1 P1 111.08(13) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 111.02(16) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C11 118.7(2) . . ?
C4 C3 N1 124.58(19) . . ?
C11 C3 N1 116.63(16) . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C6 C7 C8 123.4(2) . . ?
C6 C7 C11 119.1(2) . . ?
C8 C7 C11 117.54(18) . . ?
C9 C8 C7 119.68(19) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 123.77(19) . . ?
N2 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
N2 C11 C3 117.79(16) . . ?
N2 C11 C7 121.98(18) . . ?
C3 C11 C7 120.23(18) . . ?
C19 C18 C20 112.2(6) . . ?
C19 C18 P1 107.8(3) . . ?
C20 C18 P1 112.9(5) . . ?
C19 C18 H18A 107.9 . . ?
C20 C18 H18A 107.9 . . ?
P1 C18 H18A 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19A C18A C20A 112.1(12) . . ?
C19A C18A P1 108.0(6) . . ?
C20A C18A P1 111.0(12) . . ?
C19A C18A H18B 108.6 . . ?
C20A C18A H18B 108.6 . . ?
P1 C18A H18B 108.6 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C23 C21 C22 111.7(2) . . ?
C23 C21 P1 110.38(16) . . ?
C22 C21 P1 110.96(18) . . ?
C23 C21 H21A 107.9 . . ?
C22 C21 H21A 107.9 . . ?
P1 C21 H21A 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C21 P1 C1 C2 -97.12(16) . . . . ?
C18 P1 C1 C2 157.22(18) . . . . ?
C18A P1 C1 C2 142.1(3) . . . . ?
Fe1 P1 C1 C2 29.37(15) . . . . ?
C3 N1 C2 C1 169.98(17) . . . . ?
Fe1 N1 C2 C1 50.60(19) . . . . ?
P1 C1 C2 N1 -53.3(2) . . . . ?
C2 N1 C3 C4 80.2(2) . . . . ?
Fe1 N1 C3 C4 -157.50(17) . . . . ?
C2 N1 C3 C11 -96.24(19) . . . . ?
Fe1 N1 C3 C11 26.06(19) . . . . ?
C11 C3 C4 C5 0.7(3) . . . . ?
N1 C3 C4 C5 -175.7(2) . . . . ?
C3 C4 C5 C6 2.8(4) . . . . ?
C4 C5 C6 C7 -2.5(4) . . . . ?
C5 C6 C7 C8 179.8(2) . . . . ?
C5 C6 C7 C11 -1.2(3) . . . . ?
C6 C7 C8 C9 177.2(2) . . . . ?
C11 C7 C8 C9 -1.9(3) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C11 N2 C10 C9 -0.7(3) . . . . ?
Fe1 N2 C10 C9 -164.92(16) . . . . ?
C8 C9 C10 N2 3.0(3) . . . . ?
C10 N2 C11 C3 177.61(17) . . . . ?
Fe1 N2 C11 C3 -16.5(2) . . . . ?
C10 N2 C11 C7 -3.0(3) . . . . ?
Fe1 N2 C11 C7 162.96(14) . . . . ?
C4 C3 C11 N2 175.19(18) . . . . ?
N1 C3 C11 N2 -8.2(2) . . . . ?
C4 C3 C11 C7 -4.2(3) . . . . ?
N1 C3 C11 C7 172.40(17) . . . . ?
C6 C7 C11 N2 -174.86(18) . . . . ?
C8 C7 C11 N2 4.2(3) . . . . ?
C6 C7 C11 C3 4.5(3) . . . . ?
C8 C7 C11 C3 -176.34(18) . . . . ?
C1 P1 C18 C19 -75.0(3) . . . . ?
C21 P1 C18 C19 175.2(3) . . . . ?
Fe1 P1 C18 C19 41.3(3) . . . . ?
C1 P1 C18 C20 49.5(7) . . . . ?
C21 P1 C18 C20 -60.3(7) . . . . ?
Fe1 P1 C18 C20 165.8(6) . . . . ?
C1 P1 C18A C19A -159.2(6) . . . . ?
C21 P1 C18A C19A 91.2(6) . . . . ?
Fe1 P1 C18A C19A -55.2(7) . . . . ?
C1 P1 C18A C20A 77.6(14) . . . . ?
C21 P1 C18A C20A -32.0(14) . . . . ?
Fe1 P1 C18A C20A -178.4(13) . . . . ?
C1 P1 C21 C23 68.8(2) . . . . ?
C18 P1 C21 C23 -179.0(2) . . . . ?
C18A P1 C21 C23 171.6(3) . . . . ?
Fe1 P1 C21 C23 -45.2(2) . . . . ?
C1 P1 C21 C22 -166.88(18) . . . . ?
C18 P1 C21 C22 -54.7(2) . . . . ?
C18A P1 C21 C22 -64.1(3) . . . . ?
Fe1 P1 C21 C22 79.2(2) . . . . ?

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 0.90(3) 2.55(3) 3.3727(17) 152.9(19) 3_666

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_10_d18123_a
_database_code_depnum_ccdc_archive 'CCDC 1872341'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-22 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         'C46 H42 Cl4 Fe2 N4 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H46 Cl8 Fe2 N4 P2'
_chemical_formula_weight         1136.13

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'
Fe Fe -1.1336 3.1974 '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                   10.4998(3)
_cell_length_b                   9.7331(3)
_cell_length_c                   24.6015(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.835(2)
_cell_angle_gamma                90
_cell_volume                     2496.30(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7735
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      66.49

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.511
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5626
_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            49628
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.619
_diffrn_reflns_theta_max         67.153
_diffrn_reflns_theta_full        67.153
_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             4436
_reflns_number_gt                3746
_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)+(0.0570P)²+0.1772P] 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         4436
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.62596(4) 0.56502(4) 0.55132(2) 0.01622(12) Uani 1 1 d . . . . .
Cl1 Cl 0.38822(5) 0.54524(6) 0.54228(2) 0.01981(15) Uani 1 1 d . . . . .
Cl2 Cl 0.64569(6) 0.78841(6) 0.51756(3) 0.02663(16) Uani 1 1 d . . . . .
P1 P 0.64903(6) 0.60028(7) 0.65467(2) 0.01790(15) Uani 1 1 d . . . . .
N1 N 0.6252(2) 0.3422(2) 0.57695(9) 0.0190(5) Uani 1 1 d . . . . .
H1N H 0.574(3) 0.308(3) 0.5571(12) 0.026(9) Uiso 1 1 d . . . . .
N2 N 0.83094(19) 0.5078(2) 0.56591(8) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.6829(2) 0.4192(3) 0.67269(10) 0.0203(5) Uani 1 1 d . . . . .
H1A H 0.774247 0.398944 0.669870 0.024 Uiso 1 1 calc R U . . .
H1B H 0.666815 0.402694 0.710993 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5982(2) 0.3240(3) 0.63453(10) 0.0220(6) Uani 1 1 d . . . . .
H2A H 0.614554 0.227386 0.645853 0.026 Uiso 1 1 calc R U . . .
H2B H 0.506824 0.344604 0.637172 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7458(2) 0.2795(3) 0.56702(10) 0.0198(5) Uani 1 1 d . . . . .
C4 C 0.7604(3) 0.1409(3) 0.56086(10) 0.0232(6) Uani 1 1 d . . . . .
H4A H 0.688802 0.081538 0.561486 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8813(3) 0.0860(3) 0.55359(11) 0.0293(6) Uani 1 1 d . . . . .
H5A H 0.889818 -0.009958 0.547848 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9861(3) 0.1686(3) 0.55468(11) 0.0279(6) Uani 1 1 d . . . . .
H6A H 1.067531 0.129386 0.551162 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9747(2) 0.3127(3) 0.56104(10) 0.0215(6) Uani 1 1 d . . . . .
C8 C 1.0794(3) 0.4052(3) 0.56375(10) 0.0265(6) Uani 1 1 d . . . . .
H8A H 1.163869 0.371624 0.562388 0.032 Uiso 1 1 calc R U . . .
C9 C 1.0584(3) 0.5422(3) 0.56830(11) 0.0267(6) Uani 1 1 d . . . . .
H9A H 1.128187 0.604947 0.571857 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9312(2) 0.5898(3) 0.56767(10) 0.0219(6) Uani 1 1 d . . . . .
H10A H 0.917082 0.686132 0.568566 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8518(2) 0.3680(2) 0.56471(9) 0.0178(5) Uani 1 1 d . . . . .
C12 C 0.5302(2) 0.6468(3) 0.70018(10) 0.0210(6) Uani 1 1 d . . . . .
C13 C 0.5638(3) 0.7113(3) 0.75018(11) 0.0289(6) Uani 1 1 d . . . . .
H13A H 0.650798 0.735253 0.761133 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4713(3) 0.7409(3) 0.78427(12) 0.0345(7) Uani 1 1 d . . . . .
H14A H 0.494990 0.786102 0.818184 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3454(3) 0.7052(3) 0.76920(12) 0.0363(7) Uani 1 1 d . . . . .
H15A H 0.282520 0.723908 0.792925 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3107(3) 0.6415(3) 0.71911(12) 0.0347(7) Uani 1 1 d . . . . .
H16A H 0.223655 0.617173 0.708400 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4027(3) 0.6134(3) 0.68478(11) 0.0270(6) Uani 1 1 d . . . . .
H17A H 0.378228 0.570785 0.650371 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7936(2) 0.6894(3) 0.68331(10) 0.0210(6) Uani 1 1 d . . . . .
C19 C 0.8191(3) 0.8176(3) 0.66148(10) 0.0242(6) Uani 1 1 d . . . . .
H19A H 0.758710 0.857474 0.634168 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9309(3) 0.8867(3) 0.67915(11) 0.0287(6) Uani 1 1 d . . . . .
H20A H 0.947127 0.973728 0.663869 0.034 Uiso 1 1 calc R U . . .
C21 C 1.0196(3) 0.8302(3) 0.71902(11) 0.0289(6) Uani 1 1 d . . . . .
H21A H 1.097043 0.877614 0.730815 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9947(2) 0.7043(3) 0.74160(10) 0.0255(6) Uani 1 1 d . . . . .
H22A H 1.055072 0.665753 0.769257 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8825(2) 0.6339(3) 0.72417(11) 0.0238(6) Uani 1 1 d . . . . .
H23A H 0.866017 0.547755 0.740063 0.029 Uiso 1 1 calc R U . . .
Cl3 Cl 0.52747(9) 0.02340(9) 0.36610(4) 0.0541(2) Uani 1 1 d . . . . .
Cl4 Cl 0.79148(8) 0.10871(9) 0.39764(4) 0.0494(2) Uani 1 1 d . . . . .
C1S C 0.6379(3) 0.0894(3) 0.41898(13) 0.0386(7) Uani 1 1 d . . . . .
H1SA H 0.643400 0.026598 0.450829 0.046 Uiso 1 1 calc R U . . .
H1SB H 0.607286 0.179706 0.430676 0.046 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 N2 2.211(2) . ?
Fe1 N1 2.259(2) . ?
Fe1 Cl2 2.3455(7) . ?
Fe1 Cl1 2.4872(7) . ?
Fe1 Cl1 2.5289(7) 3_666 ?
Fe1 P1 2.5485(7) . ?
P1 C18 1.816(3) . ?
P1 C12 1.829(3) . ?
P1 C1 1.842(3) . ?
N1 C3 1.452(3) . ?
N1 C2 1.488(3) . ?
N1 H1N 0.76(3) . ?
N2 C10 1.317(3) . ?
N2 C11 1.379(3) . ?
C1 C2 1.527(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.368(4) . ?
C3 C11 1.413(4) . ?
C4 C5 1.408(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.360(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.418(4) . ?
C6 H6A 0.9500 . ?
C7 C11 1.411(3) . ?
C7 C8 1.416(4) . ?
C8 C9 1.358(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.413(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C17 1.387(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.374(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.396(4) . ?
C18 C23 1.397(4) . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
Cl3 C1S 1.758(3) . ?
Cl4 C1S 1.765(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 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 N1 75.42(8) . . ?
N2 Fe1 Cl2 99.54(6) . . ?
N1 Fe1 Cl2 172.88(6) . . ?
N2 Fe1 Cl1 160.45(6) . . ?
N1 Fe1 Cl1 85.07(6) . . ?
Cl2 Fe1 Cl1 99.79(3) . . ?
N2 Fe1 Cl1 89.51(5) . 3_666 ?
N1 Fe1 Cl1 81.08(6) . 3_666 ?
Cl2 Fe1 Cl1 93.96(2) . 3_666 ?
Cl1 Fe1 Cl1 86.33(2) . 3_666 ?
N2 Fe1 P1 84.08(5) . . ?
N1 Fe1 P1 81.60(6) . . ?
Cl2 Fe1 P1 103.09(3) . . ?
Cl1 Fe1 P1 94.29(2) . . ?
Cl1 Fe1 P1 162.55(3) 3_666 . ?
Fe1 Cl1 Fe1 93.67(2) . 3_666 ?
C18 P1 C12 104.10(12) . . ?
C18 P1 C1 103.63(12) . . ?
C12 P1 C1 102.46(12) . . ?
C18 P1 Fe1 115.29(8) . . ?
C12 P1 Fe1 130.78(9) . . ?
C1 P1 Fe1 95.96(8) . . ?
C3 N1 C2 112.3(2) . . ?
C3 N1 Fe1 108.94(15) . . ?
C2 N1 Fe1 112.79(16) . . ?
C3 N1 H1N 106(2) . . ?
C2 N1 H1N 111(2) . . ?
Fe1 N1 H1N 106(2) . . ?
C10 N2 C11 118.1(2) . . ?
C10 N2 Fe1 127.66(18) . . ?
C11 N2 Fe1 113.52(15) . . ?
C2 C1 P1 110.57(18) . . ?
C2 C1 H1A 109.5 . . ?
P1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 110.5(2) . . ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C11 119.8(2) . . ?
C4 C3 N1 123.0(2) . . ?
C11 C3 N1 117.2(2) . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C11 C7 C8 117.7(2) . . ?
C11 C7 C6 118.3(2) . . ?
C8 C7 C6 124.0(2) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 123.5(3) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N2 C11 C7 121.8(2) . . ?
N2 C11 C3 118.2(2) . . ?
C7 C11 C3 120.0(2) . . ?
C17 C12 C13 118.9(2) . . ?
C17 C12 P1 118.78(19) . . ?
C13 C12 P1 122.3(2) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C12 120.6(3) . . ?
C16 C17 H17A 119.7 . . ?
C12 C17 H17A 119.7 . . ?
C19 C18 C23 118.7(2) . . ?
C19 C18 P1 117.9(2) . . ?
C23 C18 P1 123.4(2) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?
Cl3 C1S Cl4 111.36(17) . . ?
Cl3 C1S H1SA 109.4 . . ?
Cl4 C1S H1SA 109.4 . . ?
Cl3 C1S H1SB 109.4 . . ?
Cl4 C1S H1SB 109.4 . . ?
H1SA C1S H1SB 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
C18 P1 C1 C2 -158.08(17) . . . . ?
C12 P1 C1 C2 93.84(18) . . . . ?
Fe1 P1 C1 C2 -40.23(17) . . . . ?
C3 N1 C2 C1 74.6(3) . . . . ?
Fe1 N1 C2 C1 -48.9(2) . . . . ?
P1 C1 C2 N1 61.9(2) . . . . ?
C2 N1 C3 C4 76.5(3) . . . . ?
Fe1 N1 C3 C4 -157.9(2) . . . . ?
C2 N1 C3 C11 -102.5(2) . . . . ?
Fe1 N1 C3 C11 23.2(3) . . . . ?
C11 C3 C4 C5 1.6(4) . . . . ?
N1 C3 C4 C5 -177.3(2) . . . . ?
C3 C4 C5 C6 2.6(4) . . . . ?
C4 C5 C6 C7 -2.5(4) . . . . ?
C5 C6 C7 C11 -1.7(4) . . . . ?
C5 C6 C7 C8 178.6(2) . . . . ?
C11 C7 C8 C9 -1.6(4) . . . . ?
C6 C7 C8 C9 178.1(3) . . . . ?
C7 C8 C9 C10 -2.9(4) . . . . ?
C11 N2 C10 C9 0.1(4) . . . . ?
Fe1 N2 C10 C9 -169.23(18) . . . . ?
C8 C9 C10 N2 3.9(4) . . . . ?
C10 N2 C11 C7 -5.0(3) . . . . ?
Fe1 N2 C11 C7 165.81(18) . . . . ?
C10 N2 C11 C3 175.3(2) . . . . ?
Fe1 N2 C11 C3 -13.9(3) . . . . ?
C8 C7 C11 N2 5.8(4) . . . . ?
C6 C7 C11 N2 -174.0(2) . . . . ?
C8 C7 C11 C3 -174.5(2) . . . . ?
C6 C7 C11 C3 5.7(4) . . . . ?
C4 C3 C11 N2 174.0(2) . . . . ?
N1 C3 C11 N2 -7.0(3) . . . . ?
C4 C3 C11 C7 -5.7(4) . . . . ?
N1 C3 C11 C7 173.2(2) . . . . ?
C18 P1 C12 C17 169.7(2) . . . . ?
C1 P1 C12 C17 -82.6(2) . . . . ?
Fe1 P1 C12 C17 26.8(3) . . . . ?
C18 P1 C12 C13 -12.0(3) . . . . ?
C1 P1 C12 C13 95.7(2) . . . . ?
Fe1 P1 C12 C13 -154.92(19) . . . . ?
C17 C12 C13 C14 0.4(4) . . . . ?
P1 C12 C13 C14 -177.9(2) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 C12 0.8(5) . . . . ?
C13 C12 C17 C16 -1.2(4) . . . . ?
P1 C12 C17 C16 177.2(2) . . . . ?
C12 P1 C18 C19 -95.1(2) . . . . ?
C1 P1 C18 C19 158.06(19) . . . . ?
Fe1 P1 C18 C19 54.6(2) . . . . ?
C12 P1 C18 C23 87.7(2) . . . . ?
C1 P1 C18 C23 -19.2(2) . . . . ?
Fe1 P1 C18 C23 -122.6(2) . . . . ?
C23 C18 C19 C20 1.2(4) . . . . ?
P1 C18 C19 C20 -176.1(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C18 0.4(4) . . . . ?
C19 C18 C23 C22 -1.3(4) . . . . ?
P1 C18 C23 C22 175.89(19) . . . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_11_d17169_a
_database_code_depnum_ccdc_archive 'CCDC 1872342'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-22 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         'C34 H34 Cl2 Fe N2 P2'
_chemical_formula_sum            'C34 H34 Cl2 Fe N2 P2'
_chemical_formula_weight         659.32

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'
Fe Fe 0.3463 0.8444 '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                   7.5780(8)
_cell_length_b                   12.4245(14)
_cell_length_c                   16.9432(19)
_cell_angle_alpha                77.923(4)
_cell_angle_beta                 83.039(3)
_cell_angle_gamma                81.784(3)
_cell_volume                     1537.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3927
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.71

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.796
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6866
_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            38943
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         27.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7119
_reflns_number_gt                4516
_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)+(0.0259P)²+0.4404P] 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         7119
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0709
_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
Fe1 Fe 0.49575(5) 0.62318(3) 0.24052(2) 0.01450(11) Uani 1 1 d . . . . .
Cl1 Cl 0.67474(9) 0.64185(6) 0.33827(4) 0.02357(18) Uani 1 1 d . . . . .
Cl2 Cl 0.68598(9) 0.68208(6) 0.11591(4) 0.02070(17) Uani 1 1 d . . . . .
P1 P 0.59434(9) 0.41529(6) 0.23258(4) 0.01536(17) Uani 1 1 d . . . . .
P2 P 0.32847(9) 0.81464(6) 0.21623(4) 0.01588(17) Uani 1 1 d . . . . .
N1 N 0.2826(3) 0.59689(18) 0.16073(13) 0.0144(5) Uani 1 1 d . . . . .
N2 N 0.2817(3) 0.54965(19) 0.32888(13) 0.0162(5) Uani 1 1 d . . . . .
C1 C 0.4205(3) 0.3990(2) 0.16894(17) 0.0176(6) Uani 1 1 d . . . . .
H1A H 0.469299 0.343653 0.135058 0.021 Uiso 1 1 calc R U . . .
H1B H 0.316138 0.371265 0.204344 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3601(4) 0.5094(2) 0.11426(16) 0.0172(6) Uani 1 1 d . . . . .
H2A H 0.464048 0.535154 0.077509 0.021 Uiso 1 1 calc R U . . .
H2B H 0.269539 0.497773 0.080392 0.021 Uiso 1 1 calc R U . . .
C3 C 0.2385(4) 0.7020(2) 0.10195(16) 0.0181(6) Uani 1 1 d . . . . .
H3A H 0.142507 0.692042 0.070321 0.022 Uiso 1 1 calc R U . . .
H3B H 0.345523 0.716923 0.063524 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1778(4) 0.8027(2) 0.14109(17) 0.0190(7) Uani 1 1 d . . . . .
H4A H 0.055263 0.797122 0.168203 0.023 Uiso 1 1 calc R U . . .
H4B H 0.173440 0.870620 0.098348 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1182(3) 0.5624(2) 0.21204(16) 0.0174(6) Uani 1 1 d . . . . .
H5A H 0.068613 0.508363 0.188127 0.021 Uiso 1 1 calc R U . . .
H5B H 0.027163 0.628078 0.211905 0.021 Uiso 1 1 calc R U . . .
C6 C 0.1534(3) 0.5114(2) 0.29775(16) 0.0147(6) Uani 1 1 d . . . . .
C7 C 0.0507(4) 0.4333(2) 0.34413(17) 0.0222(7) Uani 1 1 d . . . . .
H7A H -0.036597 0.405898 0.320353 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0756(4) 0.3953(3) 0.42505(18) 0.0275(8) Uani 1 1 d . . . . .
H8A H 0.007776 0.340482 0.457320 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2003(4) 0.4382(3) 0.45797(18) 0.0247(7) Uani 1 1 d . . . . .
H9A H 0.217063 0.415825 0.513972 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3004(4) 0.5140(2) 0.40844(17) 0.0198(7) Uani 1 1 d . . . . .
H10A H 0.387268 0.542785 0.431517 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5652(3) 0.3119(2) 0.32492(17) 0.0167(6) Uani 1 1 d . . . . .
C12 C 0.4898(4) 0.2146(3) 0.32991(19) 0.0278(8) Uani 1 1 d . . . . .
H12A H 0.449122 0.199602 0.282886 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4732(4) 0.1396(3) 0.4024(2) 0.0331(8) Uani 1 1 d . . . . .
H13A H 0.420173 0.074025 0.404861 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5332(4) 0.1594(3) 0.4712(2) 0.0299(8) Uani 1 1 d . . . . .
H14A H 0.520951 0.107803 0.520966 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6111(4) 0.2546(3) 0.46736(18) 0.0265(7) Uani 1 1 d . . . . .
H15A H 0.655058 0.267821 0.514222 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6251(4) 0.3306(2) 0.39511(17) 0.0200(7) Uani 1 1 d . . . . .
H16A H 0.676283 0.396690 0.393219 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7972(3) 0.3545(2) 0.18004(17) 0.0166(6) Uani 1 1 d . . . . .
C22 C 0.8460(4) 0.4048(2) 0.10029(16) 0.0172(6) Uani 1 1 d . . . . .
H22A H 0.775330 0.469727 0.075570 0.021 Uiso 1 1 calc R U . . .
C23 C 0.9955(4) 0.3615(2) 0.05674(17) 0.0179(6) Uani 1 1 d . . . . .
H23A H 1.026590 0.396613 0.002385 0.021 Uiso 1 1 calc R U . . .
C24 C 1.1005(4) 0.2670(2) 0.09205(18) 0.0216(7) Uani 1 1 d . . . . .
H24A H 1.201955 0.236377 0.061740 0.026 Uiso 1 1 calc R U . . .
C25 C 1.0565(4) 0.2180(3) 0.17136(18) 0.0246(7) Uani 1 1 d . . . . .
H25A H 1.130186 0.154598 0.196269 0.030 Uiso 1 1 calc R U . . .
C26 C 0.9052(4) 0.2604(2) 0.21530(17) 0.0209(7) Uani 1 1 d . . . . .
H26A H 0.875077 0.225126 0.269697 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1727(4) 0.8720(2) 0.29271(17) 0.0181(6) Uani 1 1 d . . . . .
C32 C 0.0296(4) 0.8138(2) 0.33075(17) 0.0226(7) Uani 1 1 d . . . . .
H32A H 0.015464 0.745878 0.316359 0.027 Uiso 1 1 calc R U . . .
C33 C -0.0902(4) 0.8539(3) 0.38854(18) 0.0282(8) Uani 1 1 d . . . . .
H33A H -0.187052 0.813961 0.413138 0.034 Uiso 1 1 calc R U . . .
C34 C -0.0709(4) 0.9517(3) 0.41109(19) 0.0287(8) Uani 1 1 d . . . . .
H34A H -0.154859 0.979644 0.450538 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0717(4) 1.0089(3) 0.37577(18) 0.0279(8) Uani 1 1 d . . . . .
H35A H 0.086488 1.075720 0.391689 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1930(4) 0.9694(2) 0.31737(17) 0.0212(7) Uani 1 1 d . . . . .
H36A H 0.290955 1.009008 0.293922 0.025 Uiso 1 1 calc R U . . .
C41 C 0.4616(4) 0.9274(2) 0.17142(17) 0.0180(6) Uani 1 1 d . . . . .
C42 C 0.6177(4) 0.9281(2) 0.20739(19) 0.0271(7) Uani 1 1 d . . . . .
H42A H 0.650428 0.870721 0.251599 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7252(4) 1.0123(3) 0.1789(2) 0.0319(8) Uani 1 1 d . . . . .
H43A H 0.828788 1.013644 0.204981 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6823(4) 1.0939(3) 0.11288(19) 0.0277(8) Uani 1 1 d . . . . .
H44A H 0.757611 1.150479 0.092723 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5294(4) 1.0931(2) 0.07622(18) 0.0252(7) Uani 1 1 d . . . . .
H45A H 0.499705 1.148831 0.030565 0.030 Uiso 1 1 calc R U . . .
C46 C 0.4194(4) 1.0109(2) 0.10602(17) 0.0216(7) Uani 1 1 d . . . . .
H46A H 0.313175 1.011835 0.081166 0.026 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 N2 2.229(2) . ?
Fe1 N1 2.325(2) . ?
Fe1 Cl1 2.3307(8) . ?
Fe1 Cl2 2.4470(8) . ?
Fe1 P2 2.5079(9) . ?
Fe1 P1 2.6110(9) . ?
P1 C11 1.818(3) . ?
P1 C21 1.829(3) . ?
P1 C1 1.858(3) . ?
P2 C41 1.825(3) . ?
P2 C31 1.832(3) . ?
P2 C4 1.851(3) . ?
N1 C2 1.486(3) . ?
N1 C3 1.491(3) . ?
N1 C5 1.492(3) . ?
N2 C6 1.345(3) . ?
N2 C10 1.346(3) . ?
C1 C2 1.530(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.524(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.497(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.383(4) . ?
C7 C8 1.380(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.373(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.373(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.381(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C26 1.395(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.381(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.394(4) . ?
C31 C32 1.404(4) . ?
C32 C33 1.375(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.385(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.384(4) . ?
C41 C42 1.397(4) . ?
C42 C43 1.388(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.382(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.385(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 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
N2 Fe1 N1 75.36(8) . . ?
N2 Fe1 Cl1 95.37(6) . . ?
N1 Fe1 Cl1 170.64(6) . . ?
N2 Fe1 Cl2 162.97(6) . . ?
N1 Fe1 Cl2 88.34(6) . . ?
Cl1 Fe1 Cl2 101.01(3) . . ?
N2 Fe1 P2 94.56(6) . . ?
N1 Fe1 P2 80.32(6) . . ?
Cl1 Fe1 P2 99.33(3) . . ?
Cl2 Fe1 P2 87.40(3) . . ?
N2 Fe1 P1 81.84(6) . . ?
N1 Fe1 P1 80.29(6) . . ?
Cl1 Fe1 P1 100.01(3) . . ?
Cl2 Fe1 P1 90.69(3) . . ?
P2 Fe1 P1 160.57(3) . . ?
C11 P1 C21 102.39(13) . . ?
C11 P1 C1 105.19(12) . . ?
C21 P1 C1 101.31(12) . . ?
C11 P1 Fe1 117.94(9) . . ?
C21 P1 Fe1 128.41(9) . . ?
C1 P1 Fe1 97.83(9) . . ?
C41 P2 C31 103.41(13) . . ?
C41 P2 C4 107.99(13) . . ?
C31 P2 C4 102.37(13) . . ?
C41 P2 Fe1 116.25(9) . . ?
C31 P2 Fe1 124.03(9) . . ?
C4 P2 Fe1 101.03(9) . . ?
C2 N1 C3 108.4(2) . . ?
C2 N1 C5 109.5(2) . . ?
C3 N1 C5 110.5(2) . . ?
C2 N1 Fe1 108.79(15) . . ?
C3 N1 Fe1 108.88(16) . . ?
C5 N1 Fe1 110.75(15) . . ?
C6 N2 C10 117.6(2) . . ?
C6 N2 Fe1 116.49(18) . . ?
C10 N2 Fe1 123.16(18) . . ?
C2 C1 P1 110.94(18) . . ?
C2 C1 H1A 109.5 . . ?
P1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 112.8(2) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 114.2(2) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 P2 112.37(18) . . ?
C3 C4 H4A 109.1 . . ?
P2 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
P2 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C6 112.7(2) . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C7 121.7(3) . . ?
N2 C6 C5 117.1(2) . . ?
C7 C6 C5 121.2(2) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 123.4(3) . . ?
N2 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?
C12 C11 C16 118.0(3) . . ?
C12 C11 P1 124.3(2) . . ?
C16 C11 P1 117.7(2) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.4 . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 P1 123.5(2) . . ?
C22 C21 P1 118.1(2) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
C36 C31 C32 118.0(3) . . ?
C36 C31 P2 122.9(2) . . ?
C32 C31 P2 119.1(2) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36A 119.7 . . ?
C31 C36 H36A 119.7 . . ?
C46 C41 C42 118.5(3) . . ?
C46 C41 P2 125.4(2) . . ?
C42 C41 P2 116.2(2) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C41 C46 C45 121.1(3) . . ?
C41 C46 H46A 119.5 . . ?
C45 C46 H46A 119.5 . . ?

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
C11 P1 C1 C2 150.13(19) . . . . ?
C21 P1 C1 C2 -103.5(2) . . . . ?
Fe1 P1 C1 C2 28.3(2) . . . . ?
C3 N1 C2 C1 176.7(2) . . . . ?
C5 N1 C2 C1 -62.7(3) . . . . ?
Fe1 N1 C2 C1 58.5(2) . . . . ?
P1 C1 C2 N1 -59.9(3) . . . . ?
C2 N1 C3 C4 -173.2(2) . . . . ?
C5 N1 C3 C4 66.8(3) . . . . ?
Fe1 N1 C3 C4 -55.1(2) . . . . ?
N1 C3 C4 P2 48.2(3) . . . . ?
C41 P2 C4 C3 105.8(2) . . . . ?
C31 P2 C4 C3 -145.5(2) . . . . ?
Fe1 P2 C4 C3 -16.7(2) . . . . ?
C2 N1 C5 C6 97.5(3) . . . . ?
C3 N1 C5 C6 -143.2(2) . . . . ?
Fe1 N1 C5 C6 -22.4(3) . . . . ?
C10 N2 C6 C7 -3.8(4) . . . . ?
Fe1 N2 C6 C7 158.1(2) . . . . ?
C10 N2 C6 C5 172.4(2) . . . . ?
Fe1 N2 C6 C5 -25.7(3) . . . . ?
N1 C5 C6 N2 32.5(3) . . . . ?
N1 C5 C6 C7 -151.3(3) . . . . ?
N2 C6 C7 C8 1.9(4) . . . . ?
C5 C6 C7 C8 -174.1(3) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C7 C8 C9 C10 -2.5(4) . . . . ?
C6 N2 C10 C9 2.5(4) . . . . ?
Fe1 N2 C10 C9 -158.1(2) . . . . ?
C8 C9 C10 N2 0.6(4) . . . . ?
C21 P1 C11 C12 -80.2(3) . . . . ?
C1 P1 C11 C12 25.4(3) . . . . ?
Fe1 P1 C11 C12 133.0(2) . . . . ?
C21 P1 C11 C16 98.8(2) . . . . ?
C1 P1 C11 C16 -155.7(2) . . . . ?
Fe1 P1 C11 C16 -48.0(2) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
P1 C11 C12 C13 179.6(2) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C15 C16 C11 -1.5(4) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
P1 C11 C16 C15 -178.6(2) . . . . ?
C11 P1 C21 C26 -8.8(3) . . . . ?
C1 P1 C21 C26 -117.3(2) . . . . ?
Fe1 P1 C21 C26 133.1(2) . . . . ?
C11 P1 C21 C22 170.9(2) . . . . ?
C1 P1 C21 C22 62.4(2) . . . . ?
Fe1 P1 C21 C22 -47.3(2) . . . . ?
C26 C21 C22 C23 1.1(4) . . . . ?
P1 C21 C22 C23 -178.6(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 1.9(4) . . . . ?
C24 C25 C26 C21 -1.1(4) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
P1 C21 C26 C25 179.2(2) . . . . ?
C41 P2 C31 C36 -12.5(3) . . . . ?
C4 P2 C31 C36 -124.7(2) . . . . ?
Fe1 P2 C31 C36 122.7(2) . . . . ?
C41 P2 C31 C32 169.9(2) . . . . ?
C4 P2 C31 C32 57.7(2) . . . . ?
Fe1 P2 C31 C32 -54.9(2) . . . . ?
C36 C31 C32 C33 2.2(4) . . . . ?
P2 C31 C32 C33 179.9(2) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C34 C35 C36 C31 0.6(4) . . . . ?
C32 C31 C36 C35 -2.1(4) . . . . ?
P2 C31 C36 C35 -179.7(2) . . . . ?
C31 P2 C41 C46 -88.9(3) . . . . ?
C4 P2 C41 C46 19.1(3) . . . . ?
Fe1 P2 C41 C46 131.7(2) . . . . ?
C31 P2 C41 C42 90.7(2) . . . . ?
C4 P2 C41 C42 -161.3(2) . . . . ?
Fe1 P2 C41 C42 -48.7(3) . . . . ?
C46 C41 C42 C43 1.4(4) . . . . ?
P2 C41 C42 C43 -178.3(2) . . . . ?
C41 C42 C43 C44 -2.3(5) . . . . ?
C42 C43 C44 C45 1.4(5) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C42 C41 C46 C45 0.5(4) . . . . ?
P2 C41 C46 C45 -179.9(2) . . . . ?
C44 C45 C46 C41 -1.3(4) . . . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_8_d1834_b_sq
_database_code_depnum_ccdc_archive 'CCDC 1872339'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-22 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         'C19 H29 Cl2 Co N2 P, 0.5(C5 H12)'
_chemical_formula_sum            'C21.50 H35 Cl2 Co N2 P'
_chemical_formula_weight         482.31

# start Validation Reply Form 
_vrf_PLAT111_8_d1834_b_sq        
; 
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit 
RESPONSE: This appears to be psuedo-symmetry. The structure does not 
refine successfully in a centrosymmretric space group. 
;
_vrf_PLAT113_8_d1834_b_sq        
; 
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Pbca Check 
RESPONSE:  Attemps to refine this structure in Pbca were not 
succesful. The additional symmetry appears to be approximate. 
;
_vrf_PLAT605_8d1834_b_sq         
; 
PROBLEM: Largest Solvent Accessible VOID in the Structure        167 A**3 
RESPONSE:   During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules. Pentane was the crystallization solvent used. 
Attempts made to model the solvent molecule were not successful. 
The SQUEEZE (Spek, 2015) option in PLATON (Spek, 2009) indicated there 
was a large solvent cavity of 167 A**3. In the final cycles of 
refinement, this contribution of 51 electrons to the 
electron density was removed from the observed data. The contribution 
of one pentane molecule for both independent molecules was 
added to the empirical formula to adjust the 
density, the F(000) value and the molecular weight. 
;


# end Validation Reply Form 

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      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                   7.8587(4)
_cell_length_b                   19.4737(9)
_cell_length_c                   30.7593(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4707.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      66.27

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.508
_shelx_estimated_absorpt_T_min   0.172
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4352
_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            96373
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         67.364
_diffrn_reflns_theta_full        67.364
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8368
_reflns_number_gt                7443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (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)+(0.0213P)²+4.5181P] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.490(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8368
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Co1A Co 0.75116(12) 0.31699(3) 0.65165(3) 0.01897(18) Uani 1 1 d . . . . .
Cl1A Cl 0.92235(19) 0.32866(6) 0.59133(4) 0.0293(3) Uani 1 1 d . . . . .
Cl2A Cl 0.94001(19) 0.28710(6) 0.70664(5) 0.0284(3) Uani 1 1 d . . . . .
P1A P 0.58848(18) 0.21580(6) 0.63401(4) 0.0211(3) Uani 1 1 d . . . . .
N1A N 0.5517(6) 0.3203(2) 0.70451(14) 0.0213(9) Uani 1 1 d . . . . .
N2A N 0.6711(6) 0.42031(18) 0.65305(15) 0.0211(9) Uani 1 1 d . . . . .
C1A C 0.4169(8) 0.2174(2) 0.67476(16) 0.0255(12) Uani 1 1 d . . . . .
H1AA H 0.311178 0.198647 0.661924 0.031 Uiso 1 1 calc R U . . .
H1AB H 0.448727 0.188343 0.699882 0.031 Uiso 1 1 calc R U . . .
C2A C 0.3868(7) 0.2902(2) 0.68982(18) 0.0250(12) Uani 1 1 d . . . . .
H2AA H 0.339346 0.317908 0.665694 0.030 Uiso 1 1 calc R U . . .
H2AB H 0.303936 0.290548 0.714073 0.030 Uiso 1 1 calc R U . . .
C3A C 0.5298(7) 0.3903(2) 0.71814(17) 0.0201(11) Uani 1 1 d . . . . .
C4A C 0.4506(9) 0.4097(3) 0.75632(18) 0.0298(13) Uani 1 1 d . . . . .
H4AA H 0.413217 0.375417 0.776129 0.036 Uiso 1 1 calc R U . . .
C5A C 0.4248(9) 0.4785(3) 0.76618(18) 0.0332(14) Uani 1 1 d . . . . .
H5AA H 0.371146 0.490552 0.792778 0.040 Uiso 1 1 calc R U . . .
C6A C 0.4755(7) 0.5292(3) 0.73821(19) 0.0272(13) Uani 1 1 d . . . . .
H6AA H 0.455137 0.575991 0.745159 0.033 Uiso 1 1 calc R U . . .
C7A C 0.5591(8) 0.5114(2) 0.69851(19) 0.0249(12) Uani 1 1 d . . . . .
C8A C 0.6133(8) 0.5601(2) 0.66783(18) 0.0286(13) Uani 1 1 d . . . . .
H8AA H 0.595846 0.607751 0.672679 0.034 Uiso 1 1 calc R U . . .
C9A C 0.6918(8) 0.5375(3) 0.6308(2) 0.0318(14) Uani 1 1 d . . . . .
H9AA H 0.727054 0.569518 0.609322 0.038 Uiso 1 1 calc R U . . .
C10A C 0.7199(7) 0.4679(2) 0.62465(17) 0.0255(13) Uani 1 1 d . . . . .
H10A H 0.776645 0.453559 0.598937 0.031 Uiso 1 1 calc R U . . .
C11A C 0.5870(8) 0.4413(2) 0.68950(16) 0.0221(11) Uani 1 1 d . . . . .
C12A C 0.6819(7) 0.1302(2) 0.64389(18) 0.0267(13) Uani 1 1 d . . . . .
H12A H 0.742940 0.131804 0.672020 0.032 Uiso 1 1 calc R U . . .
H12C H 0.587441 0.096977 0.647091 0.032 Uiso 1 1 calc R U . . .
C13A C 0.8040(8) 0.1025(3) 0.6097(2) 0.0355(15) Uani 1 1 d . . . . .
H13A H 0.750020 0.107222 0.580420 0.043 Uiso 1 1 calc R U . . .
C14A C 0.9695(9) 0.1412(3) 0.6098(3) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.948526 0.189280 0.602051 0.088 Uiso 1 1 calc R U . . .
H14B H 1.047251 0.120619 0.588594 0.088 Uiso 1 1 calc R U . . .
H14C H 1.020472 0.138954 0.638846 0.088 Uiso 1 1 calc R U . . .
C15A C 0.8390(9) 0.0262(3) 0.6184(2) 0.0429(17) Uani 1 1 d . . . . .
H15A H 0.919455 0.008685 0.596735 0.064 Uiso 1 1 calc R U . . .
H15B H 0.732302 0.000318 0.616546 0.064 Uiso 1 1 calc R U . . .
H15C H 0.887758 0.020783 0.647554 0.064 Uiso 1 1 calc R U . . .
C16A C 0.4808(7) 0.2038(3) 0.58150(18) 0.0274(13) Uani 1 1 d . . . . .
H16A H 0.568747 0.201808 0.558495 0.033 Uiso 1 1 calc R U . . .
H16C H 0.422697 0.158714 0.581991 0.033 Uiso 1 1 calc R U . . .
C17A C 0.3506(8) 0.2583(3) 0.56870(18) 0.0313(13) Uani 1 1 d . . . . .
H17A H 0.263883 0.261689 0.592411 0.038 Uiso 1 1 calc R U . . .
C18A C 0.4310(10) 0.3287(3) 0.5625(2) 0.0413(15) Uani 1 1 d . . . . .
H18A H 0.345903 0.360622 0.550893 0.062 Uiso 1 1 calc R U . . .
H18B H 0.526298 0.325129 0.542077 0.062 Uiso 1 1 calc R U . . .
H18C H 0.472578 0.345773 0.590530 0.062 Uiso 1 1 calc R U . . .
C19A C 0.2602(10) 0.2363(3) 0.52695(19) 0.0427(15) Uani 1 1 d . . . . .
H19A H 0.211778 0.190364 0.530831 0.064 Uiso 1 1 calc R U . . .
H19B H 0.341975 0.235606 0.502903 0.064 Uiso 1 1 calc R U . . .
H19C H 0.168826 0.268965 0.520334 0.064 Uiso 1 1 calc R U . . .
Co1B Co 0.74616(12) 0.19592(3) 0.84804(3) 0.01917(18) Uani 1 1 d . . . . .
Cl1B Cl 0.5719(2) 0.18452(6) 0.90744(4) 0.0300(3) Uani 1 1 d . . . . .
Cl2B Cl 0.55940(19) 0.22455(6) 0.79222(4) 0.0288(3) Uani 1 1 d . . . . .
P1B P 0.90941(19) 0.29709(6) 0.86535(4) 0.0221(3) Uani 1 1 d . . . . .
N1B N 0.9490(6) 0.19146(19) 0.79515(14) 0.0207(9) Uani 1 1 d . . . . .
N2B N 0.8292(6) 0.09281(18) 0.84816(15) 0.0212(9) Uani 1 1 d . . . . .
C1B C 1.0824(8) 0.2948(2) 0.82504(17) 0.0257(12) Uani 1 1 d . . . . .
H1BA H 1.052324 0.324183 0.799907 0.031 Uiso 1 1 calc R U . . .
H1BB H 1.188093 0.313085 0.838178 0.031 Uiso 1 1 calc R U . . .
C2B C 1.1118(7) 0.2215(2) 0.80969(18) 0.0245(12) Uani 1 1 d . . . . .
H2BA H 1.194494 0.221204 0.785409 0.029 Uiso 1 1 calc R U . . .
H2BB H 1.159473 0.193692 0.833747 0.029 Uiso 1 1 calc R U . . .
C3B C 0.9697(7) 0.1214(2) 0.78160(17) 0.0233(12) Uani 1 1 d . . . . .
C4B C 1.0456(8) 0.1017(3) 0.74373(18) 0.0270(13) Uani 1 1 d . . . . .
H4BA H 1.081401 0.135409 0.723364 0.032 Uiso 1 1 calc R U . . .
C5B C 1.0712(9) 0.0312(3) 0.73463(19) 0.0332(14) Uani 1 1 d . . . . .
H5BA H 1.123775 0.018316 0.708048 0.040 Uiso 1 1 calc R U . . .
C6B C 1.0224(8) -0.0183(3) 0.7630(2) 0.0321(15) Uani 1 1 d . . . . .
H6BA H 1.042045 -0.065375 0.756528 0.039 Uiso 1 1 calc R U . . .
C7B C 0.9414(8) 0.0008(2) 0.80262(19) 0.0248(12) Uani 1 1 d . . . . .
C8B C 0.8873(7) -0.0472(2) 0.83420(19) 0.0291(14) Uani 1 1 d . . . . .
H8BA H 0.903627 -0.094933 0.829553 0.035 Uiso 1 1 calc R U . . .
C9B C 0.8121(8) -0.0246(3) 0.8711(2) 0.0348(15) Uani 1 1 d . . . . .
H9BA H 0.779976 -0.056346 0.893119 0.042 Uiso 1 1 calc R U . . .
C10B C 0.7816(8) 0.0461(3) 0.87685(19) 0.0304(14) Uani 1 1 d . . . . .
H10B H 0.724361 0.060790 0.902404 0.037 Uiso 1 1 calc R U . . .
C11B C 0.9120(7) 0.0706(2) 0.81133(16) 0.0206(11) Uani 1 1 d . . . . .
C12B C 0.8180(8) 0.3823(2) 0.85415(19) 0.0286(13) Uani 1 1 d . . . . .
H12B H 0.913063 0.415077 0.850218 0.034 Uiso 1 1 calc R U . . .
H12D H 0.756103 0.379768 0.826165 0.034 Uiso 1 1 calc R U . . .
C13B C 0.6963(8) 0.4122(3) 0.8884(2) 0.0328(15) Uani 1 1 d . . . . .
H13B H 0.751885 0.408456 0.917550 0.039 Uiso 1 1 calc R U . . .
C14B C 0.5293(10) 0.3725(3) 0.8897(3) 0.056(2) Uani 1 1 d . . . . .
H14D H 0.456749 0.391018 0.912784 0.085 Uiso 1 1 calc R U . . .
H14E H 0.552681 0.323888 0.895468 0.085 Uiso 1 1 calc R U . . .
H14F H 0.471164 0.376979 0.861654 0.085 Uiso 1 1 calc R U . . .
C15B C 0.6645(8) 0.4872(3) 0.8789(2) 0.0374(15) Uani 1 1 d . . . . .
H15D H 0.583570 0.505665 0.900121 0.056 Uiso 1 1 calc R U . . .
H15E H 0.617440 0.492025 0.849550 0.056 Uiso 1 1 calc R U . . .
H15F H 0.771938 0.512583 0.880846 0.056 Uiso 1 1 calc R U . . .
C16B C 1.0129(7) 0.3095(3) 0.91782(18) 0.0267(13) Uani 1 1 d . . . . .
H16B H 1.067334 0.355370 0.917783 0.032 Uiso 1 1 calc R U . . .
H16D H 0.923774 0.310020 0.940571 0.032 Uiso 1 1 calc R U . . .
C17B C 1.1472(8) 0.2564(3) 0.93068(18) 0.0306(13) Uani 1 1 d . . . . .
H17B H 1.234088 0.254589 0.906962 0.037 Uiso 1 1 calc R U . . .
C18B C 1.0746(10) 0.1851(3) 0.9362(2) 0.0388(15) Uani 1 1 d . . . . .
H18D H 1.021491 0.170410 0.908862 0.058 Uiso 1 1 calc R U . . .
H18E H 0.989021 0.185457 0.959333 0.058 Uiso 1 1 calc R U . . .
H18F H 1.166117 0.153129 0.943817 0.058 Uiso 1 1 calc R U . . .
C19B C 1.2379(10) 0.2782(3) 0.97268(19) 0.0436(16) Uani 1 1 d . . . . .
H19D H 1.291985 0.322984 0.968370 0.065 Uiso 1 1 calc R U . . .
H19E H 1.324785 0.244033 0.980128 0.065 Uiso 1 1 calc R U . . .
H19F H 1.154804 0.281330 0.996353 0.065 Uiso 1 1 calc R U . . .
H1NA H 0.588(8) 0.296(3) 0.7273(17) 0.022(14) Uiso 1 1 d . . . . .
H1NB H 0.918(9) 0.218(3) 0.7721(19) 0.032(16) Uiso 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
Co1A N2A 2.108(4) . ?
Co1A N1A 2.260(5) . ?
Co1A Cl1A 2.3033(16) . ?
Co1A Cl2A 2.3243(16) . ?
Co1A P1A 2.4108(14) . ?
P1A C16A 1.838(6) . ?
P1A C1A 1.841(6) . ?
P1A C12A 1.846(5) . ?
N1A C3A 1.436(6) . ?
N1A C2A 1.492(7) . ?
N1A H1NA 0.90(5) . ?
N2A C10A 1.330(6) . ?
N2A C11A 1.364(7) . ?
C1A C2A 1.511(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.382(7) . ?
C3A C11A 1.402(7) . ?
C4A C5A 1.389(7) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.369(9) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.429(8) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.404(8) . ?
C7A C11A 1.411(6) . ?
C8A C9A 1.367(8) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.386(7) . ?
C9A H9AA 0.9500 . ?
C10A H10A 0.9500 . ?
C12A C13A 1.522(8) . ?
C12A H12A 0.9900 . ?
C12A H12C 0.9900 . ?
C13A C14A 1.503(9) . ?
C13A C15A 1.535(7) . ?
C13A H13A 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.526(8) . ?
C16A H16A 0.9900 . ?
C16A H16C 0.9900 . ?
C17A C18A 1.522(8) . ?
C17A C19A 1.529(8) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
Co1B N2B 2.111(4) . ?
Co1B N1B 2.279(5) . ?
Co1B Cl1B 2.2941(16) . ?
Co1B Cl2B 2.3265(16) . ?
Co1B P1B 2.4106(14) . ?
P1B C16B 1.823(6) . ?
P1B C1B 1.840(6) . ?
P1B C12B 1.841(5) . ?
N1B C3B 1.435(6) . ?
N1B C2B 1.476(7) . ?
N1B H1NB 0.91(6) . ?
N2B C10B 1.322(7) . ?
N2B C11B 1.376(7) . ?
C1B C2B 1.522(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.364(8) . ?
C3B C11B 1.423(7) . ?
C4B C5B 1.415(7) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.357(9) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.424(9) . ?
C6B H6BA 0.9500 . ?
C7B C11B 1.404(6) . ?
C7B C8B 1.413(8) . ?
C8B C9B 1.354(8) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.408(8) . ?
C9B H9BA 0.9500 . ?
C10B H10B 0.9500 . ?
C12B C13B 1.537(8) . ?
C12B H12B 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C15B 1.511(7) . ?
C13B C14B 1.524(9) . ?
C13B H13B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.530(8) . ?
C16B H16B 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.511(8) . ?
C17B C19B 1.535(8) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 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
N2A Co1A N1A 75.59(16) . . ?
N2A Co1A Cl1A 95.54(13) . . ?
N1A Co1A Cl1A 169.17(12) . . ?
N2A Co1A Cl2A 114.50(13) . . ?
N1A Co1A Cl2A 85.79(13) . . ?
Cl1A Co1A Cl2A 103.77(6) . . ?
N2A Co1A P1A 128.78(13) . . ?
N1A Co1A P1A 79.47(11) . . ?
Cl1A Co1A P1A 102.07(5) . . ?
Cl2A Co1A P1A 107.32(5) . . ?
C16A P1A C1A 105.3(3) . . ?
C16A P1A C12A 102.3(2) . . ?
C1A P1A C12A 101.2(2) . . ?
C16A P1A Co1A 123.07(18) . . ?
C1A P1A Co1A 102.77(16) . . ?
C12A P1A Co1A 119.33(19) . . ?
C3A N1A C2A 110.9(4) . . ?
C3A N1A Co1A 108.7(3) . . ?
C2A N1A Co1A 111.9(3) . . ?
C3A N1A H1NA 108(3) . . ?
C2A N1A H1NA 108(4) . . ?
Co1A N1A H1NA 109(4) . . ?
C10A N2A C11A 118.1(4) . . ?
C10A N2A Co1A 124.5(4) . . ?
C11A N2A Co1A 116.6(3) . . ?
C2A C1A P1A 109.9(4) . . ?
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 109.0(4) . . ?
N1A C2A H2AA 109.9 . . ?
C1A C2A H2AA 109.9 . . ?
N1A C2A H2AB 109.9 . . ?
C1A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
C4A C3A C11A 119.0(4) . . ?
C4A C3A N1A 124.2(5) . . ?
C11A C3A N1A 116.8(5) . . ?
C3A C4A C5A 121.0(5) . . ?
C3A C4A H4AA 119.5 . . ?
C5A C4A H4AA 119.5 . . ?
C6A C5A C4A 121.1(6) . . ?
C6A C5A H5AA 119.5 . . ?
C4A C5A H5AA 119.5 . . ?
C5A C6A C7A 119.8(5) . . ?
C5A C6A H6AA 120.1 . . ?
C7A C6A H6AA 120.1 . . ?
C8A C7A C11A 118.3(5) . . ?
C8A C7A C6A 123.4(4) . . ?
C11A C7A C6A 118.3(5) . . ?
C9A C8A C7A 118.6(5) . . ?
C9A C8A H8AA 120.7 . . ?
C7A C8A H8AA 120.7 . . ?
C8A C9A C10A 120.0(5) . . ?
C8A C9A H9AA 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
N2A C10A C9A 123.1(5) . . ?
N2A C10A H10A 118.5 . . ?
C9A C10A H10A 118.5 . . ?
N2A C11A C3A 117.4(4) . . ?
N2A C11A C7A 121.8(5) . . ?
C3A C11A C7A 120.8(5) . . ?
C13A C12A P1A 117.2(4) . . ?
C13A C12A H12A 108.0 . . ?
P1A C12A H12A 108.0 . . ?
C13A C12A H12C 108.0 . . ?
P1A C12A H12C 108.0 . . ?
H12A C12A H12C 107.2 . . ?
C14A C13A C12A 111.5(5) . . ?
C14A C13A C15A 109.3(5) . . ?
C12A C13A C15A 109.6(5) . . ?
C14A C13A H13A 108.8 . . ?
C12A C13A H13A 108.8 . . ?
C15A C13A H13A 108.8 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17A C16A P1A 116.6(4) . . ?
C17A C16A H16A 108.2 . . ?
P1A C16A H16A 108.2 . . ?
C17A C16A H16C 108.2 . . ?
P1A C16A H16C 108.2 . . ?
H16A C16A H16C 107.3 . . ?
C18A C17A C16A 112.3(5) . . ?
C18A C17A C19A 109.9(5) . . ?
C16A C17A C19A 109.5(5) . . ?
C18A C17A H17A 108.3 . . ?
C16A C17A H17A 108.3 . . ?
C19A C17A H17A 108.3 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N2B Co1B N1B 75.46(16) . . ?
N2B Co1B Cl1B 95.22(13) . . ?
N1B Co1B Cl1B 169.19(12) . . ?
N2B Co1B Cl2B 115.10(13) . . ?
N1B Co1B Cl2B 85.62(13) . . ?
Cl1B Co1B Cl2B 103.55(7) . . ?
N2B Co1B P1B 127.77(13) . . ?
N1B Co1B P1B 79.44(11) . . ?
Cl1B Co1B P1B 102.76(5) . . ?
Cl2B Co1B P1B 107.63(5) . . ?
C16B P1B C1B 105.7(3) . . ?
C16B P1B C12B 102.7(2) . . ?
C1B P1B C12B 100.6(2) . . ?
C16B P1B Co1B 122.78(18) . . ?
C1B P1B Co1B 102.98(16) . . ?
C12B P1B Co1B 119.2(2) . . ?
C3B N1B C2B 111.5(4) . . ?
C3B N1B Co1B 108.8(3) . . ?
C2B N1B Co1B 112.0(3) . . ?
C3B N1B H1NB 110(3) . . ?
C2B N1B H1NB 104(4) . . ?
Co1B N1B H1NB 110(4) . . ?
C10B N2B C11B 117.8(4) . . ?
C10B N2B Co1B 124.7(4) . . ?
C11B N2B Co1B 116.4(3) . . ?
C2B C1B P1B 110.1(4) . . ?
C2B C1B H1BA 109.6 . . ?
P1B C1B H1BA 109.6 . . ?
C2B C1B H1BB 109.6 . . ?
P1B C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.2 . . ?
N1B C2B C1B 109.5(5) . . ?
N1B C2B H2BA 109.8 . . ?
C1B C2B H2BA 109.8 . . ?
N1B C2B H2BB 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.2 . . ?
C4B C3B C11B 119.5(4) . . ?
C4B C3B N1B 124.4(5) . . ?
C11B C3B N1B 116.0(5) . . ?
C3B C4B C5B 120.3(5) . . ?
C3B C4B H4BA 119.9 . . ?
C5B C4B H4BA 119.9 . . ?
C6B C5B C4B 121.5(6) . . ?
C6B C5B H5BA 119.3 . . ?
C4B C5B H5BA 119.3 . . ?
C5B C6B C7B 119.4(5) . . ?
C5B C6B H6BA 120.3 . . ?
C7B C6B H6BA 120.3 . . ?
C11B C7B C8B 117.3(5) . . ?
C11B C7B C6B 119.3(5) . . ?
C8B C7B C6B 123.4(5) . . ?
C9B C8B C7B 119.6(5) . . ?
C9B C8B H8BA 120.2 . . ?
C7B C8B H8BA 120.2 . . ?
C8B C9B C10B 119.7(5) . . ?
C8B C9B H9BA 120.1 . . ?
C10B C9B H9BA 120.1 . . ?
N2B C10B C9B 122.8(5) . . ?
N2B C10B H10B 118.6 . . ?
C9B C10B H10B 118.6 . . ?
N2B C11B C7B 122.7(5) . . ?
N2B C11B C3B 117.4(4) . . ?
C7B C11B C3B 119.9(5) . . ?
C13B C12B P1B 117.1(4) . . ?
C13B C12B H12B 108.0 . . ?
P1B C12B H12B 108.0 . . ?
C13B C12B H12D 108.0 . . ?
P1B C12B H12D 108.0 . . ?
H12B C12B H12D 107.3 . . ?
C15B C13B C14B 110.7(5) . . ?
C15B C13B C12B 109.7(5) . . ?
C14B C13B C12B 111.2(5) . . ?
C15B C13B H13B 108.4 . . ?
C14B C13B H13B 108.4 . . ?
C12B C13B H13B 108.4 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B P1B 116.5(4) . . ?
C17B C16B H16B 108.2 . . ?
P1B C16B H16B 108.2 . . ?
C17B C16B H16D 108.2 . . ?
P1B C16B H16D 108.2 . . ?
H16B C16B H16D 107.3 . . ?
C18B C17B C16B 112.9(5) . . ?
C18B C17B C19B 109.6(5) . . ?
C16B C17B C19B 110.6(5) . . ?
C18B C17B H17B 107.9 . . ?
C16B C17B H17B 107.9 . . ?
C19B C17B H17B 107.9 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 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
C16A P1A C1A C2A -104.5(4) . . . . ?
C12A P1A C1A C2A 149.3(4) . . . . ?
Co1A P1A C1A C2A 25.4(4) . . . . ?
C3A N1A C2A C1A 178.6(4) . . . . ?
Co1A N1A C2A C1A 57.0(5) . . . . ?
P1A C1A C2A N1A -53.2(5) . . . . ?
C2A N1A C3A C4A 73.0(7) . . . . ?
Co1A N1A C3A C4A -163.6(5) . . . . ?
C2A N1A C3A C11A -104.3(5) . . . . ?
Co1A N1A C3A C11A 19.1(6) . . . . ?
C11A C3A C4A C5A 1.1(9) . . . . ?
N1A C3A C4A C5A -176.1(6) . . . . ?
C3A C4A C5A C6A 0.7(10) . . . . ?
C4A C5A C6A C7A -1.1(10) . . . . ?
C5A C6A C7A C8A 179.2(6) . . . . ?
C5A C6A C7A C11A -0.1(9) . . . . ?
C11A C7A C8A C9A -0.5(9) . . . . ?
C6A C7A C8A C9A -179.8(6) . . . . ?
C7A C8A C9A C10A -1.5(9) . . . . ?
C11A N2A C10A C9A 1.1(8) . . . . ?
Co1A N2A C10A C9A -167.5(4) . . . . ?
C8A C9A C10A N2A 1.2(9) . . . . ?
C10A N2A C11A C3A 177.2(5) . . . . ?
Co1A N2A C11A C3A -13.3(6) . . . . ?
C10A N2A C11A C7A -3.2(8) . . . . ?
Co1A N2A C11A C7A 166.3(4) . . . . ?
C4A C3A C11A N2A 177.2(5) . . . . ?
N1A C3A C11A N2A -5.4(7) . . . . ?
C4A C3A C11A C7A -2.3(8) . . . . ?
N1A C3A C11A C7A 175.1(5) . . . . ?
C8A C7A C11A N2A 2.9(8) . . . . ?
C6A C7A C11A N2A -177.7(5) . . . . ?
C8A C7A C11A C3A -177.5(5) . . . . ?
C6A C7A C11A C3A 1.8(8) . . . . ?
C16A P1A C12A C13A 58.1(5) . . . . ?
C1A P1A C12A C13A 166.6(4) . . . . ?
Co1A P1A C12A C13A -81.6(5) . . . . ?
P1A C12A C13A C14A 70.5(7) . . . . ?
P1A C12A C13A C15A -168.3(4) . . . . ?
C1A P1A C16A C17A 58.9(5) . . . . ?
C12A P1A C16A C17A 164.4(4) . . . . ?
Co1A P1A C16A C17A -57.9(5) . . . . ?
P1A C16A C17A C18A 63.8(6) . . . . ?
P1A C16A C17A C19A -173.9(4) . . . . ?
C16B P1B C1B C2B 105.3(4) . . . . ?
C12B P1B C1B C2B -148.2(4) . . . . ?
Co1B P1B C1B C2B -24.6(4) . . . . ?
C3B N1B C2B C1B -178.2(4) . . . . ?
Co1B N1B C2B C1B -56.0(5) . . . . ?
P1B C1B C2B N1B 52.3(5) . . . . ?
C2B N1B C3B C4B -73.7(7) . . . . ?
Co1B N1B C3B C4B 162.3(5) . . . . ?
C2B N1B C3B C11B 103.6(6) . . . . ?
Co1B N1B C3B C11B -20.4(6) . . . . ?
C11B C3B C4B C5B -1.8(9) . . . . ?
N1B C3B C4B C5B 175.4(6) . . . . ?
C3B C4B C5B C6B -0.3(10) . . . . ?
C4B C5B C6B C7B 0.9(10) . . . . ?
C5B C6B C7B C11B 0.7(9) . . . . ?
C5B C6B C7B C8B -179.6(6) . . . . ?
C11B C7B C8B C9B -0.6(9) . . . . ?
C6B C7B C8B C9B 179.6(6) . . . . ?
C7B C8B C9B C10B 2.8(9) . . . . ?
C11B N2B C10B C9B 0.0(9) . . . . ?
Co1B N2B C10B C9B 167.1(5) . . . . ?
C8B C9B C10B N2B -2.6(10) . . . . ?
C10B N2B C11B C7B 2.4(8) . . . . ?
Co1B N2B C11B C7B -165.8(4) . . . . ?
C10B N2B C11B C3B -177.2(5) . . . . ?
Co1B N2B C11B C3B 14.7(6) . . . . ?
C8B C7B C11B N2B -2.1(8) . . . . ?
C6B C7B C11B N2B 177.7(5) . . . . ?
C8B C7B C11B C3B 177.5(5) . . . . ?
C6B C7B C11B C3B -2.8(8) . . . . ?
C4B C3B C11B N2B -177.1(5) . . . . ?
N1B C3B C11B N2B 5.5(7) . . . . ?
C4B C3B C11B C7B 3.4(8) . . . . ?
N1B C3B C11B C7B -174.1(5) . . . . ?
C16B P1B C12B C13B -56.5(5) . . . . ?
C1B P1B C12B C13B -165.4(4) . . . . ?
Co1B P1B C12B C13B 83.2(4) . . . . ?
P1B C12B C13B C15B 167.8(4) . . . . ?
P1B C12B C13B C14B -69.5(6) . . . . ?
C1B P1B C16B C17B -56.8(5) . . . . ?
C12B P1B C16B C17B -161.8(4) . . . . ?
Co1B P1B C16B C17B 60.5(5) . . . . ?
P1B C16B C17B C18B -63.6(6) . . . . ?
P1B C16B C17B C19B 173.2(4) . . . . ?

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 Cl2B 0.90(5) 2.44(5) 3.280(4) 156(5) . yes
N1B H1NB Cl2A 0.91(6) 2.43(6) 3.299(4) 160(6) . yes

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.056



