# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_hpd045
_database_code_depnum_ccdc_archive 'CCDC 2334970'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H53 Co N2 P2'
_chemical_formula_sum            'C31 H53 Co N2 P2'
_chemical_formula_weight         574.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         Co1N1P2C30H20
_chemical_oxdiff_usercomment     'Co(PNP)t-butyl mesityl'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.46810(10)
_cell_length_b                   15.3341(2)
_cell_length_c                   19.6726(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.5770(10)
_cell_angle_gamma                90
_cell_volume                     3082.05(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20219
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0940
_cell_measurement_theta_min      3.6660
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    5.493
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 -2 0.0443
6 3 -7 0.0477
0 10 2 0.0443
-6 -1 8 0.0469
-2 4 -10 0.0177
4 5 6 0.0199
2 -5 10 0.0243

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.2802 -9.8323 -1.7943 0.1118 0.4585 0.8816
5.9683 2.7388 -7.3305 0.1717 0.7190 -0.6734
0.2802 9.8323 1.7943 -0.1118 -0.4585 -0.8816
-6.0888 -0.5070 7.9825 -0.2034 -0.8496 0.4867
-1.8343 4.3058 -9.9682 0.9198 -0.2205 -0.3247
4.3191 4.5964 5.9578 -0.7371 0.1784 -0.6518
1.5425 -4.8674 9.8641 -0.8943 0.2143 0.3928

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.558
_diffrn_reflns_theta_min         3.689
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  27.00   0.50    0.70    --  -46.87  36.00  -6.00  138
  2  ω    -42.00 -14.00   0.50    2.80    --  -88.50  36.00  -6.00   56
  3  ω    -71.00 -15.00   0.50    2.80    --  -88.50  61.00  90.00  112
  4  ω    -30.00  29.00   0.50    0.70    --  -46.87  19.00 120.00  118
  5  ω    -51.00 -16.00   0.50    2.80    --  -88.50  45.00 150.00   70
  6  ω   -121.00 -32.00   0.50    0.70    --  -46.87 -37.00 -60.00  178
  7  ω    -51.00 -16.00   0.50    2.80    --  -88.50  45.00-180.00   70
  8  ω    -51.00 -16.00   0.50    2.80    --  -88.50  45.00-150.00   70
  9  ω   -121.00 -32.00   0.50    0.70    --  -46.87 -36.00-162.00  178
 10  ω    -27.00  42.00   0.50    0.70    --   46.87 -36.00-162.00  138
 11  ω     32.00 121.00   0.50    0.70    --   46.87  37.00-180.00  178
 12  ω     32.00 121.00   0.50    0.70    --   46.87  36.00  -6.00  178
 13  ω     92.00 178.00   0.50    2.80    --  106.69  36.00  -6.00  172
 14  ω     91.00 178.00   0.50    2.80    --  106.69  61.00  90.00  174
 15  ω     34.00  71.00   0.50    2.80    --  106.69 -61.00  60.00   74
 16  ω     34.00  71.00   0.50    2.80    --  106.69 -61.00   0.00   74
 17  ω     34.00  71.00   0.50    2.80    --  106.69 -61.00 -60.00   74
 18  ω     34.00  71.00   0.50    2.80    --  106.69 -61.00 -90.00   74
 19  ω     34.00  71.00   0.50    2.80    --  106.69 -61.00-120.00   74
 20  ω     34.00  71.00   0.50    2.80    --  106.69 -61.00-180.00   74
 21  ω     34.00 101.00   0.50    2.80    --  106.69 -77.00-180.00  134
 22  ω     34.00  71.00   0.50    2.80    --  106.69 -61.00-150.00   74
 23  ω     34.00 105.00   0.50    2.80    --  106.69 -94.00   0.00  142
 24  ω     34.00 105.00   0.50    2.80    --  106.69 -94.00  60.00  142
 25  ω     34.00  71.00   0.50    2.80    --  106.69 -61.00 120.00   74
 26  ω     32.00 121.00   0.50    0.70    --   46.87  37.00  90.00  178
 27  ω   -120.00 -87.00   0.50    0.70    --  -46.87-125.00 -90.00   66
 28  ω   -120.00 -87.00   0.50    0.70    --  -46.87-125.00 -30.00   66
 29  ω   -162.00 -73.00   0.50    2.80    --  -88.50 -36.00-162.00  178
 30  ω   -160.00-100.00   0.50    2.80    --  -88.50 -94.00 -60.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0686992000
_diffrn_orient_matrix_UB_12      0.0047411000
_diffrn_orient_matrix_UB_13      -0.0775791000
_diffrn_orient_matrix_UB_21      0.1177196000
_diffrn_orient_matrix_UB_22      -0.0464099000
_diffrn_orient_matrix_UB_23      -0.0195847000
_diffrn_orient_matrix_UB_31      -0.0646019000
_diffrn_orient_matrix_UB_32      -0.0889306000
_diffrn_orient_matrix_UB_33      0.0060443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5946
_reflns_number_total             6280
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+1.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C25(H25), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C29(H29A,H29B,H29C), C12(H12A,H12B,
 H12C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C31(H31A,H31B,
 H31C), C13(H13A,H13B,H13C), C30(H30A,H30B,H30C), C17(H17A,H17B,H17C), C16(H16A,
 H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84310(2) 0.36188(2) 0.76399(2) 0.01629(7) Uani 1 1 d . . . . .
P2 P 1.00656(4) 0.36475(3) 0.70616(2) 0.01780(9) Uani 1 1 d . . . . .
P1 P 0.73331(4) 0.34844(3) 0.85015(2) 0.01818(9) Uani 1 1 d . . . . .
N1 N 0.97935(13) 0.39976(9) 0.83785(7) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.71246(14) 0.34660(10) 0.69437(7) 0.0255(3) Uani 1 1 d . . . . .
C23 C 0.60945(15) 0.33383(11) 0.64195(8) 0.0206(3) Uani 1 1 d . . . . .
C4 C 1.09751(16) 0.43571(11) 0.83147(9) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.97984(16) 0.39852(11) 0.90818(8) 0.0224(3) Uani 1 1 d . . . . .
C10 C 0.61917(16) 0.44072(11) 0.85795(8) 0.0220(3) Uani 1 1 d . . . . .
C6 C 0.65911(17) 0.23879(11) 0.85843(9) 0.0231(3) Uani 1 1 d . . . . .
C28 C 0.52880(16) 0.40553(11) 0.61011(8) 0.0227(3) Uani 1 1 d . . . . .
C24 C 0.57280(16) 0.24787(11) 0.61436(9) 0.0230(3) Uani 1 1 d . . . . .
C27 C 0.42115(16) 0.39012(12) 0.55678(8) 0.0246(3) Uani 1 1 d . . . . .
H27 H 0.370181 0.438419 0.536241 0.029 Uiso 1 1 calc R U . . .
C15 C 1.10045(17) 0.25905(11) 0.71290(9) 0.0256(4) Uani 1 1 d . . . . .
C25 C 0.46181(16) 0.23689(12) 0.56204(9) 0.0243(3) Uani 1 1 d . . . . .
H25 H 0.437585 0.179507 0.546083 0.029 Uiso 1 1 calc R U . . .
C26 C 0.38412(17) 0.30640(12) 0.53179(9) 0.0257(4) Uani 1 1 d . . . . .
C2 C 1.09448(17) 0.43319(12) 0.94498(9) 0.0275(4) Uani 1 1 d . . . . .
H2 H 1.118941 0.440214 0.994077 0.033 Uiso 1 1 calc R U . . .
C11 C 0.69509(18) 0.52352(11) 0.84725(9) 0.0266(4) Uani 1 1 d . . . . .
H11A H 0.777185 0.525845 0.882464 0.040 Uiso 1 1 calc R U . . .
H11B H 0.642086 0.575003 0.851764 0.040 Uiso 1 1 calc R U . . .
H11C H 0.714418 0.522524 0.800705 0.040 Uiso 1 1 calc R U . . .
C14 C 1.12149(17) 0.44229(12) 0.75929(9) 0.0248(4) Uani 1 1 d . . . . .
H14A H 1.213068 0.426527 0.758967 0.030 Uiso 1 1 calc R U . . .
H14B H 1.104648 0.502355 0.741093 0.030 Uiso 1 1 calc R U . . .
C3 C 1.17029(17) 0.45679(12) 0.89597(9) 0.0276(4) Uani 1 1 d . . . . .
H3 H 1.255045 0.482263 0.906047 0.033 Uiso 1 1 calc R U . . .
C9 C 0.76601(19) 0.17265(12) 0.85141(10) 0.0301(4) Uani 1 1 d . . . . .
H9A H 0.791699 0.181689 0.806909 0.045 Uiso 1 1 calc R U . . .
H9B H 0.732117 0.113294 0.853090 0.045 Uiso 1 1 calc R U . . .
H9C H 0.842319 0.180826 0.889755 0.045 Uiso 1 1 calc R U . . .
C5 C 0.86441(17) 0.35861(12) 0.92967(9) 0.0248(4) Uani 1 1 d . . . . .
H5A H 0.835135 0.396111 0.964320 0.030 Uiso 1 1 calc R U . . .
H5B H 0.887571 0.300532 0.950752 0.030 Uiso 1 1 calc R U . . .
C19 C 0.97986(17) 0.41265(12) 0.61650(9) 0.0261(4) Uani 1 1 d . . . . .
C29 C 0.65724(18) 0.17060(12) 0.64024(10) 0.0312(4) Uani 1 1 d . . . . .
H29A H 0.729114 0.167226 0.615687 0.047 Uiso 1 1 calc R U . . .
H29B H 0.604641 0.117255 0.631619 0.047 Uiso 1 1 calc R U . . .
H29C H 0.693153 0.176817 0.690342 0.047 Uiso 1 1 calc R U . . .
C12 C 0.49545(17) 0.43515(12) 0.79988(9) 0.0282(4) Uani 1 1 d . . . . .
H12A H 0.519377 0.418959 0.756095 0.042 Uiso 1 1 calc R U . . .
H12B H 0.451388 0.491914 0.794446 0.042 Uiso 1 1 calc R U . . .
H12C H 0.436410 0.391003 0.811949 0.042 Uiso 1 1 calc R U . . .
C7 C 0.53988(17) 0.22335(11) 0.79847(9) 0.0271(4) Uani 1 1 d . . . . .
H7A H 0.464479 0.255504 0.807619 0.041 Uiso 1 1 calc R U . . .
H7B H 0.519505 0.160922 0.794869 0.041 Uiso 1 1 calc R U . . .
H7C H 0.559675 0.243796 0.754696 0.041 Uiso 1 1 calc R U . . .
C8 C 0.61938(19) 0.22536(12) 0.92825(10) 0.0311(4) Uani 1 1 d . . . . .
H8A H 0.691012 0.244055 0.966306 0.047 Uiso 1 1 calc R U . . .
H8B H 0.600718 0.163505 0.934016 0.047 Uiso 1 1 calc R U . . .
H8C H 0.541001 0.259954 0.929065 0.047 Uiso 1 1 calc R U . . .
C22 C 1.10637(18) 0.44200(12) 0.59629(9) 0.0288(4) Uani 1 1 d . . . . .
H22A H 1.155822 0.479981 0.632776 0.043 Uiso 1 1 calc R U . . .
H22B H 1.084944 0.474045 0.552168 0.043 Uiso 1 1 calc R U . . .
H22C H 1.159334 0.390779 0.590996 0.043 Uiso 1 1 calc R U . . .
C31 C 0.55842(18) 0.49784(12) 0.63428(10) 0.0301(4) Uani 1 1 d . . . . .
H31A H 0.631496 0.498139 0.675011 0.045 Uiso 1 1 calc R U . . .
H31B H 0.480989 0.523546 0.646825 0.045 Uiso 1 1 calc R U . . .
H31C H 0.582068 0.531995 0.596743 0.045 Uiso 1 1 calc R U . . .
C13 C 0.58003(19) 0.44697(13) 0.92872(10) 0.0318(4) Uani 1 1 d . . . . .
H13A H 0.529540 0.395158 0.935642 0.048 Uiso 1 1 calc R U . . .
H13B H 0.526585 0.499251 0.929636 0.048 Uiso 1 1 calc R U . . .
H13C H 0.659019 0.450485 0.966006 0.048 Uiso 1 1 calc R U . . .
C30 C 0.26722(19) 0.29172(15) 0.47331(10) 0.0365(4) Uani 1 1 d . . . . .
H30A H 0.188622 0.314401 0.486629 0.055 Uiso 1 1 calc R U . . .
H30B H 0.256672 0.229122 0.463691 0.055 Uiso 1 1 calc R U . . .
H30C H 0.280145 0.322073 0.431488 0.055 Uiso 1 1 calc R U . . .
C17 C 1.21555(18) 0.25986(12) 0.67626(10) 0.0299(4) Uani 1 1 d . . . . .
H17A H 1.182068 0.260428 0.625703 0.045 Uiso 1 1 calc R U . . .
H17B H 1.269234 0.207648 0.689428 0.045 Uiso 1 1 calc R U . . .
H17C H 1.268930 0.312006 0.690230 0.045 Uiso 1 1 calc R U . . .
C16 C 1.00840(19) 0.18359(12) 0.68453(11) 0.0340(4) Uani 1 1 d . . . . .
H16A H 0.935230 0.182588 0.708253 0.051 Uiso 1 1 calc R U . . .
H16B H 1.056402 0.128366 0.692778 0.051 Uiso 1 1 calc R U . . .
H16C H 0.974659 0.191524 0.634401 0.051 Uiso 1 1 calc R U . . .
C18 C 1.15396(18) 0.24142(13) 0.79114(10) 0.0316(4) Uani 1 1 d . . . . .
H18A H 1.214854 0.287987 0.810992 0.047 Uiso 1 1 calc R U . . .
H18B H 1.199839 0.185300 0.796994 0.047 Uiso 1 1 calc R U . . .
H18C H 1.081167 0.239776 0.815119 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8920(2) 0.49198(15) 0.61678(11) 0.0421(5) Uani 1 1 d . . . . .
H20A H 0.809104 0.473489 0.627711 0.063 Uiso 1 1 calc R U . . .
H20B H 0.874649 0.519726 0.570809 0.063 Uiso 1 1 calc R U . . .
H20C H 0.935720 0.533676 0.652002 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9072(2) 0.34704(15) 0.56263(10) 0.0389(5) Uani 1 1 d . . . . .
H21A H 0.965339 0.298080 0.558699 0.058 Uiso 1 1 calc R U . . .
H21B H 0.880357 0.375839 0.517293 0.058 Uiso 1 1 calc R U . . .
H21C H 0.829610 0.325367 0.577558 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P2 2.2521(4) . ?
Co1 P1 2.2549(4) . ?
Co1 N1 1.8922(14) . ?
Co1 N2 1.7278(14) . ?
P2 C15 1.8852(17) . ?
P2 C14 1.8454(17) . ?
P2 C19 1.8746(17) . ?
P1 C10 1.8797(17) . ?
P1 C6 1.8741(17) . ?
P1 C5 1.8494(17) . ?
N1 C4 1.385(2) . ?
N1 C1 1.383(2) . ?
N2 C23 1.334(2) . ?
C23 C28 1.443(2) . ?
C23 C24 1.445(2) . ?
C4 C14 1.498(2) . ?
C4 C3 1.369(2) . ?
C1 C2 1.367(2) . ?
C1 C5 1.495(2) . ?
C10 C11 1.537(2) . ?
C10 C12 1.531(2) . ?
C10 C13 1.537(2) . ?
C6 C9 1.539(2) . ?
C6 C7 1.538(2) . ?
C6 C8 1.533(2) . ?
C28 C27 1.383(2) . ?
C28 C31 1.504(2) . ?
C24 C25 1.385(2) . ?
C24 C29 1.500(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.399(3) . ?
C15 C17 1.533(2) . ?
C15 C16 1.531(3) . ?
C15 C18 1.543(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(3) . ?
C26 C30 1.503(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C19 C22 1.531(2) . ?
C19 C20 1.526(3) . ?
C19 C21 1.537(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
P2 Co1 P1 161.654(19) . . ?
N1 Co1 P2 81.56(4) . . ?
N1 Co1 P1 82.72(4) . . ?
N2 Co1 P2 99.18(5) . . ?
N2 Co1 P1 97.96(5) . . ?
N2 Co1 N1 169.90(7) . . ?
C15 P2 Co1 112.92(6) . . ?
C14 P2 Co1 101.53(5) . . ?
C14 P2 C15 104.39(8) . . ?
C14 P2 C19 103.04(8) . . ?
C19 P2 Co1 120.59(6) . . ?
C19 P2 C15 111.82(8) . . ?
C10 P1 Co1 115.45(5) . . ?
C6 P1 Co1 115.85(5) . . ?
C6 P1 C10 112.67(7) . . ?
C5 P1 Co1 102.85(5) . . ?
C5 P1 C10 103.61(8) . . ?
C5 P1 C6 104.32(8) . . ?
C4 N1 Co1 126.27(11) . . ?
C1 N1 Co1 127.02(11) . . ?
C1 N1 C4 106.70(13) . . ?
C23 N2 Co1 178.25(13) . . ?
N2 C23 C28 121.43(15) . . ?
N2 C23 C24 121.86(15) . . ?
C28 C23 C24 116.71(15) . . ?
N1 C4 C14 116.74(14) . . ?
C3 C4 N1 109.75(15) . . ?
C3 C4 C14 133.50(16) . . ?
N1 C1 C5 117.48(14) . . ?
C2 C1 N1 109.64(15) . . ?
C2 C1 C5 132.82(15) . . ?
C11 C10 P1 104.71(11) . . ?
C11 C10 C13 108.68(14) . . ?
C12 C10 P1 110.27(11) . . ?
C12 C10 C11 108.81(14) . . ?
C12 C10 C13 109.28(14) . . ?
C13 C10 P1 114.86(12) . . ?
C9 C6 P1 105.09(12) . . ?
C7 C6 P1 110.73(11) . . ?
C7 C6 C9 108.32(14) . . ?
C8 C6 P1 113.38(12) . . ?
C8 C6 C9 109.66(14) . . ?
C8 C6 C7 109.48(14) . . ?
C23 C28 C31 121.26(15) . . ?
C27 C28 C23 120.14(16) . . ?
C27 C28 C31 118.59(16) . . ?
C23 C24 C29 120.30(15) . . ?
C25 C24 C23 120.08(16) . . ?
C25 C24 C29 119.58(16) . . ?
C28 C27 H27 118.6 . . ?
C28 C27 C26 122.76(17) . . ?
C26 C27 H27 118.6 . . ?
C17 C15 P2 114.27(12) . . ?
C17 C15 C18 108.59(15) . . ?
C16 C15 P2 110.30(12) . . ?
C16 C15 C17 109.35(15) . . ?
C16 C15 C18 107.11(15) . . ?
C18 C15 P2 106.93(12) . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.81(16) . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C30 121.57(17) . . ?
C25 C26 C27 117.43(15) . . ?
C25 C26 C30 120.97(17) . . ?
C1 C2 H2 126.4 . . ?
C1 C2 C3 107.15(15) . . ?
C3 C2 H2 126.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C14 H14A 110.6 . . ?
P2 C14 H14B 110.6 . . ?
C4 C14 P2 105.68(11) . . ?
C4 C14 H14A 110.6 . . ?
C4 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C4 C3 C2 106.75(15) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C5 H5A 110.3 . . ?
P1 C5 H5B 110.3 . . ?
C1 C5 P1 106.96(11) . . ?
C1 C5 H5A 110.3 . . ?
C1 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C22 C19 P2 113.54(12) . . ?
C22 C19 C21 109.85(15) . . ?
C20 C19 P2 105.99(12) . . ?
C20 C19 C22 108.84(16) . . ?
C20 C19 C21 108.42(17) . . ?
C21 C19 P2 110.01(13) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Co1 P2 C15 C17 -177.94(11) . . . . ?
Co1 P2 C15 C16 58.38(14) . . . . ?
Co1 P2 C15 C18 -57.76(13) . . . . ?
Co1 P2 C14 C4 27.52(12) . . . . ?
Co1 P2 C19 C22 157.49(11) . . . . ?
Co1 P2 C19 C20 38.07(15) . . . . ?
Co1 P2 C19 C21 -78.95(14) . . . . ?
Co1 P1 C10 C11 -41.80(12) . . . . ?
Co1 P1 C10 C12 75.10(12) . . . . ?
Co1 P1 C10 C13 -160.92(11) . . . . ?
Co1 P1 C6 C9 44.43(12) . . . . ?
Co1 P1 C6 C7 -72.32(12) . . . . ?
Co1 P1 C6 C8 164.17(11) . . . . ?
Co1 P1 C5 C1 17.29(12) . . . . ?
Co1 N1 C4 C14 -2.3(2) . . . . ?
Co1 N1 C4 C3 178.78(12) . . . . ?
Co1 N1 C1 C2 -178.56(12) . . . . ?
Co1 N1 C1 C5 3.8(2) . . . . ?
P2 Co1 N1 C4 17.94(13) . . . . ?
P2 Co1 N1 C1 -163.30(14) . . . . ?
P1 Co1 N1 C4 -171.54(14) . . . . ?
P1 Co1 N1 C1 7.22(14) . . . . ?
N1 C4 C14 P2 -19.22(19) . . . . ?
N1 C4 C3 C2 -0.1(2) . . . . ?
N1 C1 C2 C3 -0.5(2) . . . . ?
N1 C1 C5 P1 -14.80(19) . . . . ?
N2 Co1 N1 C4 -77.0(4) . . . . ?
N2 Co1 N1 C1 101.7(4) . . . . ?
N2 C23 C28 C27 -178.72(15) . . . . ?
N2 C23 C28 C31 0.6(2) . . . . ?
N2 C23 C24 C25 177.08(15) . . . . ?
N2 C23 C24 C29 -5.2(2) . . . . ?
C23 C28 C27 C26 0.8(2) . . . . ?
C23 C24 C25 C26 2.6(2) . . . . ?
C4 N1 C1 C2 0.4(2) . . . . ?
C4 N1 C1 C5 -177.29(15) . . . . ?
C1 N1 C4 C14 178.73(15) . . . . ?
C1 N1 C4 C3 -0.2(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C10 P1 C6 C9 -179.52(11) . . . . ?
C10 P1 C6 C7 63.72(13) . . . . ?
C10 P1 C6 C8 -59.78(14) . . . . ?
C10 P1 C5 C1 -103.28(12) . . . . ?
C6 P1 C10 C11 -178.03(11) . . . . ?
C6 P1 C10 C12 -61.13(13) . . . . ?
C6 P1 C10 C13 62.85(15) . . . . ?
C6 P1 C5 C1 138.62(12) . . . . ?
C28 C23 C24 C25 -2.8(2) . . . . ?
C28 C23 C24 C29 174.95(15) . . . . ?
C28 C27 C26 C25 -1.0(2) . . . . ?
C28 C27 C26 C30 -179.47(16) . . . . ?
C24 C23 C28 C27 1.1(2) . . . . ?
C24 C23 C28 C31 -179.53(15) . . . . ?
C24 C25 C26 C27 -0.7(2) . . . . ?
C24 C25 C26 C30 177.74(16) . . . . ?
C15 P2 C14 C4 -90.04(13) . . . . ?
C15 P2 C19 C22 -66.11(15) . . . . ?
C15 P2 C19 C20 174.47(13) . . . . ?
C15 P2 C19 C21 57.45(15) . . . . ?
C2 C1 C5 P1 168.17(18) . . . . ?
C14 P2 C15 C17 -68.52(14) . . . . ?
C14 P2 C15 C16 167.81(13) . . . . ?
C14 P2 C15 C18 51.66(13) . . . . ?
C14 P2 C19 C22 45.45(15) . . . . ?
C14 P2 C19 C20 -73.97(14) . . . . ?
C14 P2 C19 C21 169.01(13) . . . . ?
C14 C4 C3 C2 -178.76(19) . . . . ?
C3 C4 C14 P2 159.37(19) . . . . ?
C5 P1 C10 C11 69.83(12) . . . . ?
C5 P1 C10 C12 -173.28(12) . . . . ?
C5 P1 C10 C13 -49.29(14) . . . . ?
C5 P1 C6 C9 -67.82(13) . . . . ?
C5 P1 C6 C7 175.42(12) . . . . ?
C5 P1 C6 C8 51.92(14) . . . . ?
C5 C1 C2 C3 176.75(19) . . . . ?
C19 P2 C15 C17 42.19(15) . . . . ?
C19 P2 C15 C16 -81.48(14) . . . . ?
C19 P2 C15 C18 162.38(12) . . . . ?
C19 P2 C14 C4 153.00(12) . . . . ?
C29 C24 C25 C26 -175.09(16) . . . . ?
C31 C28 C27 C26 -178.59(16) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.389
_oxdiff_exptl_absorpt_empirical_full_min 0.780
####################################################################### 
# 
# 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_hpd520
_database_code_depnum_ccdc_archive 'CCDC 2334971'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H47 Co N2 P2'
_chemical_formula_sum            'C28 H47 Co N2 P2'
_chemical_formula_weight         532.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co P N O H C'
_chemical_oxdiff_usercomment     'green sample'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8666(12)
_cell_length_b                   13.3021(8)
_cell_length_c                   14.6700(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.540(10)
_cell_angle_gamma                90
_cell_volume                     2859.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5112
_cell_measurement_temperature    100.01(16)
_cell_measurement_theta_max      72.4220
_cell_measurement_theta_min      4.4820
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    5.882
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 5 1 0.0244
4 3 -9 0.0376
-7 -5 -1 0.0206
-2 -2 9 0.0772
-2 8 3 0.0151
10 -1 -1 0.0333
0 -8 -3 0.0410
-10 2 1 0.0053

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.5241 4.8589 0.7023 0.0304 0.0801 0.9963
4.0365 3.1918 -8.8324 0.3330 0.9386 0.0906
-7.2904 -4.6623 -1.3979 -0.0047 -0.0078 -1.0000
-2.4206 -2.1570 9.1192 -0.3311 -0.9346 0.1299
-1.9478 8.1424 3.1100 -0.8145 0.2877 0.5038
9.7023 -0.5701 -0.5306 0.5884 -0.2102 0.7808
-0.3127 -8.0661 -3.0075 0.6823 -0.2405 -0.6904
-9.6968 1.5367 0.8921 -0.6719 0.2397 -0.7008

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12532
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_min         4.489
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  70.00   0.50   17.45    --   46.62 -77.00-105.00  190
  2  ω     34.00 101.00   0.50   69.81    --  106.69 -77.00-105.00  134
  3  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00 -60.00   74
  4  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00 -90.00   74
  5  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00 -30.00   74
  6  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00  30.00   74
  7  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00  60.00   74
  8  ω     34.00  71.00   0.50   69.81    --  106.69 -61.00  90.00   74
  9  ω     83.00 178.00   0.50   69.81    --  106.69  77.00  20.00  190
 10  ω    101.00 178.00   0.50   69.81    --  106.69  77.00  60.00  154
 11  ω    101.00 178.00   0.50   69.81    --  106.69  77.00 120.00  154
 12  ω     34.00 111.00   0.50   69.81    --  106.69-125.00-120.00  154
 13  ω     23.00 120.00   0.50   17.45    --   46.62  77.00  20.00  194
 14  ω    -51.00 -16.00   0.50   69.81    --  -88.50  45.00-150.00   70
 15  ω    -70.00  26.00   0.50   17.45    --  -46.62  77.00  20.00  192
 16  ω    -51.00 -16.00   0.50   69.81    --  -88.50  45.00  30.00   70
 17  ω   -101.00 -15.00   0.50   69.81    --  -88.50  77.00  20.00  172
 18  ω   -120.00 -32.00   0.50   17.45    --  -46.62 -37.00 120.00  176
 19  ω   -119.00 -87.00   0.50   17.45    --  -46.62-125.00  60.00   64
 20  ω   -119.00 -23.00   0.50   17.45    --  -46.62 -77.00-105.00  192
 21  ω   -160.00 -65.00   0.50   69.81    --  -88.50 -77.00-105.00  190
 22  ω   -160.00 -91.00   0.50   69.81    --  -88.50 -61.00 -30.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0542707000
_diffrn_orient_matrix_UB_12      -0.0721603000
_diffrn_orient_matrix_UB_13      -0.0389713000
_diffrn_orient_matrix_UB_21      -0.0229136000
_diffrn_orient_matrix_UB_22      0.0654147000
_diffrn_orient_matrix_UB_23      -0.0930977000
_diffrn_orient_matrix_UB_31      0.0870174000
_diffrn_orient_matrix_UB_32      0.0627604000
_diffrn_orient_matrix_UB_33      0.0521885000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2383
_reflns_number_total             2698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2698
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+24.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12A-C17A = C15A-C14A = C14A-C13A
 1.37 with sigma of 0.02
 C12A-C13A
 1.38 with sigma of 0.02
 C17A-C16A = C16A-C15A
 1.36 with sigma of 0.02
 C12A-C14A
 2.38 with sigma of 0.04
 C17A-C15A
 2.36 with sigma of 0.04
 C12A-C16A = C16A-C14A = C15A-C13A
 2.37 with sigma of 0.04
 C12A-C17A \\sim C17A-C16A \\sim C16A-C15A \\sim C15A-C14A \\sim C14A-C13A
\\sim C13A-C12A
 with sigma of 0.02
 C12A-C14A \\sim C12A-C16A \\sim C14A-C16A \\sim C15A-C17A \\sim C15A-C13A
\\sim C13A-C17A
 with sigma of 0.04
3. Restrained planarity
 C12A, C17A, C16A, C15A, C14A, C13A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C12A \\sim C17A \\sim C16A \\sim C15A \\sim C14A \\sim C13A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(N2A) = Uanis(Co1)
5. Rigid body (RIGU) restrains
 C12A, C17A, C16A, C15A, C14A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N2A(0.5) C12A(0.5) C17A(0.5) H17A(0.5) C16A(0.5) H16A(0.5)
 C15A(0.5) H15A(0.5) C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5)
7.a Riding coordinates:
 C2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
7.c Aromatic/amide H refined with riding coordinates:
 C17A(H17A), C16A(H16A), C15A(H15A), C14A(H14A), C13A(H13A)
7.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C10(H10A,H10B,H10C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.64872(7) 0.250000 0.0371(3) Uani 1 2 d S T P . .
P1 P 0.37424(9) 0.62811(9) 0.28327(10) 0.0382(3) Uani 1 1 d . . . . .
N2A N 0.4902(8) 0.7769(4) 0.2317(6) 0.0371(3) Uani 0.5 1 d . . P A -1
N1 N 0.500000 0.5067(4) 0.250000 0.0438(15) Uani 1 2 d S T P A .
C2 C 0.4630(4) 0.3463(3) 0.2655(4) 0.0486(14) Uani 1 1 d . . . . .
H2 H 0.434149 0.289677 0.277211 0.058 Uiso 1 1 d R U . . .
C4 C 0.2680(4) 0.6419(4) 0.1708(4) 0.0431(12) Uani 1 1 d . . . . .
C1 C 0.4424(4) 0.4451(3) 0.2754(4) 0.0435(12) Uani 1 1 d . . . . .
C6 C 0.2580(4) 0.7502(4) 0.1332(4) 0.0545(15) Uani 1 1 d . . . . .
H6A H 0.244552 0.794243 0.179413 0.082 Uiso 1 1 calc R U . . .
H6B H 0.208083 0.753983 0.068165 0.082 Uiso 1 1 calc R U . . .
H6C H 0.315003 0.771687 0.127819 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1805(4) 0.6107(5) 0.1843(5) 0.0632(17) Uani 1 1 d . . . . .
H7A H 0.186334 0.541109 0.207800 0.095 Uiso 1 1 calc R U . . .
H7B H 0.128488 0.616049 0.121018 0.095 Uiso 1 1 calc R U . . .
H7C H 0.170717 0.655037 0.232712 0.095 Uiso 1 1 calc R U . . .
C3 C 0.3781(5) 0.4931(4) 0.3129(5) 0.0592(17) Uani 1 1 d . . . . .
H3A H 0.399041 0.483496 0.385160 0.071 Uiso 1 1 calc R U . . .
H3B H 0.316619 0.463004 0.281158 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4644(6) 0.6855(7) 0.4712(5) 0.103(3) Uani 1 1 d . . . . .
H9A H 0.484633 0.615328 0.479952 0.154 Uiso 1 1 calc R U . . .
H9B H 0.466156 0.712338 0.534114 0.154 Uiso 1 1 calc R U . . .
H9C H 0.504935 0.725224 0.448884 0.154 Uiso 1 1 calc R U . . .
C8 C 0.3678(5) 0.6913(5) 0.3949(4) 0.0566(16) Uani 1 1 d . . . . .
C11 C 0.3406(5) 0.8019(4) 0.3744(5) 0.0595(17) Uani 1 1 d . . . . .
H11A H 0.375495 0.832895 0.339232 0.089 Uiso 1 1 calc R U . . .
H11B H 0.353617 0.837176 0.436968 0.089 Uiso 1 1 calc R U . . .
H11C H 0.275245 0.806582 0.333754 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3023(6) 0.6403(5) 0.4349(6) 0.093(3) Uani 1 1 d . . . . .
H10A H 0.239805 0.644401 0.385413 0.139 Uiso 1 1 calc R U . . .
H10B H 0.305574 0.674368 0.495419 0.139 Uiso 1 1 calc R U . . .
H10C H 0.319536 0.569609 0.449413 0.139 Uiso 1 1 calc R U . . .
C5 C 0.2807(4) 0.5734(5) 0.0928(4) 0.0603(16) Uani 1 1 d . . . . .
H5A H 0.335525 0.593797 0.082035 0.090 Uiso 1 1 calc R U . . .
H5B H 0.227345 0.579005 0.030692 0.090 Uiso 1 1 calc R U . . .
H5C H 0.287343 0.503548 0.115789 0.090 Uiso 1 1 calc R U . . .
C12A C 0.5014(17) 0.8753(5) 0.2397(10) 0.039(3) Uani 0.5 1 d D U P A -1
C17A C 0.4556(8) 0.9056(7) 0.1423(8) 0.053(3) Uani 0.5 1 d D U P A -1
H17A H 0.432863 0.855937 0.092240 0.064 Uiso 0.5 1 calc R U P A -1
C16A C 0.4423(8) 1.0057(7) 0.1166(8) 0.056(3) Uani 0.5 1 d D U P A -1
H16A H 0.411466 1.024293 0.049449 0.068 Uiso 0.5 1 calc R U P A -1
C15A C 0.4737(15) 1.0784(8) 0.1881(9) 0.052(4) Uani 0.5 1 d D U P A -1
H15A H 0.462938 1.147457 0.170936 0.063 Uiso 0.5 1 calc R U P A -1
C14A C 0.5208(15) 1.0508(8) 0.2846(9) 0.052(4) Uani 0.5 1 d D U P A -1
H14A H 0.544519 1.100994 0.333908 0.062 Uiso 0.5 1 calc R U P A -1
C13A C 0.5338(7) 0.9512(7) 0.3102(8) 0.047(3) Uani 0.5 1 d D U P A -1
H13A H 0.565527 0.933520 0.377514 0.057 Uiso 0.5 1 calc R U P A -1


_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 P1 2.2455(13) 2_655 ?
Co1 P1 2.2454(13) . ?
Co1 N2A 1.724(6) . ?
Co1 N1 1.890(6) . ?
P1 C4 1.862(6) . ?
P1 C3 1.843(5) . ?
P1 C8 1.878(6) . ?
N2A C12A 1.320(9) . ?
N1 C1 1.381(6) 2_655 ?
N1 C1 1.381(6) . ?
C2 C2 1.413(11) 2_655 ?
C2 H2 0.9305 . ?
C2 C1 1.376(6) . ?
C4 C6 1.528(7) . ?
C4 C7 1.532(7) . ?
C4 C5 1.537(7) . ?
C1 C3 1.478(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.514(10) . ?
C8 C11 1.530(8) . ?
C8 C10 1.535(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12A C17A 1.391(10) . ?
C12A C13A 1.396(9) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.378(10) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.373(10) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.374(10) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.370(10) . ?
C13A H13A 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
P1 Co1 P1 165.97(7) . 2_655 ?
N2A Co1 P1 96.9(4) . . ?
N2A Co1 P1 97.0(4) . 2_655 ?
N2A Co1 N1 171.5(3) . . ?
N1 Co1 P1 82.99(4) . 2_655 ?
N1 Co1 P1 82.99(4) . . ?
C4 P1 Co1 111.95(17) . . ?
C4 P1 C8 113.3(3) . . ?
C3 P1 Co1 102.6(2) . . ?
C3 P1 C4 104.0(3) . . ?
C3 P1 C8 103.8(3) . . ?
C8 P1 Co1 119.0(2) . . ?
C12A N2A Co1 165.0(10) . . ?
C1 N1 Co1 126.4(3) . . ?
C1 N1 Co1 126.4(3) 2_655 . ?
C1 N1 C1 107.2(6) . 2_655 ?
C2 C2 H2 126.0 2_655 . ?
C1 C2 C2 107.1(3) . 2_655 ?
C1 C2 H2 126.9 . . ?
C6 C4 P1 110.3(4) . . ?
C6 C4 C7 109.2(5) . . ?
C6 C4 C5 108.4(5) . . ?
C7 C4 P1 114.6(4) . . ?
C7 C4 C5 108.6(5) . . ?
C5 C4 P1 105.6(4) . . ?
N1 C1 C3 117.9(4) . . ?
C2 C1 N1 109.2(5) . . ?
C2 C1 C3 132.7(5) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C3 H3A 110.2 . . ?
P1 C3 H3B 110.2 . . ?
C1 C3 P1 107.4(4) . . ?
C1 C3 H3A 110.2 . . ?
C1 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C9 C8 P1 104.1(4) . . ?
C9 C8 C11 108.9(6) . . ?
C9 C8 C10 109.7(6) . . ?
C11 C8 P1 111.4(4) . . ?
C11 C8 C10 108.6(5) . . ?
C10 C8 P1 114.0(5) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2A C12A C17A 101.3(9) . . ?
N2A C12A C13A 141.5(12) . . ?
C17A C12A C13A 116.8(9) . . ?
C12A C17A H17A 119.1 . . ?
C16A C17A C12A 121.7(9) . . ?
C16A C17A H17A 119.1 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0(9) . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.2 . . ?
C16A C15A C14A 119.5(9) . . ?
C14A C15A H15A 120.2 . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A C15A 120.5(9) . . ?
C13A C14A H14A 119.8 . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A C12A 121.5(9) . . ?
C14A C13A H13A 119.3 . . ?

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
Co1 P1 C4 C6 -66.6(4) . . . . ?
Co1 P1 C4 C7 169.7(3) . . . . ?
Co1 P1 C4 C5 50.2(4) . . . . ?
Co1 P1 C3 C1 -16.8(5) . . . . ?
Co1 P1 C8 C9 -36.4(5) . . . . ?
Co1 P1 C8 C11 80.9(5) . . . . ?
Co1 P1 C8 C10 -155.9(4) . . . . ?
Co1 N2A C12A C17A 159(5) . . . . ?
Co1 N2A C12A C13A -29(8) . . . . ?
Co1 N1 C1 C2 179.6(3) . . . . ?
Co1 N1 C1 C3 -4.5(6) . . . . ?
P1 Co1 N2A C12A -72(6) 2_655 . . . ?
P1 Co1 N2A C12A 110(6) . . . . ?
P1 Co1 N1 C1 173.6(3) . . . 2_655 ?
P1 Co1 N1 C1 -6.4(3) . . . . ?
P1 Co1 N1 C1 -6.4(3) 2_655 . . 2_655 ?
P1 Co1 N1 C1 173.6(3) 2_655 . . . ?
N2A C12A C17A C16A 173.9(17) . . . . ?
N2A C12A C13A C14A -171(3) . . . . ?
N1 C1 C3 P1 14.8(7) . . . . ?
C2 C2 C1 N1 1.1(8) 2_655 . . . ?
C2 C2 C1 C3 -174.1(7) 2_655 . . . ?
C2 C1 C3 P1 -170.4(6) . . . . ?
C4 P1 C3 C1 100.0(5) . . . . ?
C4 P1 C8 C9 -171.0(5) . . . . ?
C4 P1 C8 C11 -53.8(5) . . . . ?
C4 P1 C8 C10 69.5(5) . . . . ?
C1 N1 C1 C2 -0.4(3) 2_655 . . . ?
C1 N1 C1 C3 175.5(6) 2_655 . . . ?
C3 P1 C4 C6 -176.7(4) . . . . ?
C3 P1 C4 C7 59.7(4) . . . . ?
C3 P1 C4 C5 -59.8(4) . . . . ?
C3 P1 C8 C9 76.8(5) . . . . ?
C3 P1 C8 C11 -166.0(5) . . . . ?
C3 P1 C8 C10 -42.7(6) . . . . ?
C8 P1 C4 C6 71.3(5) . . . . ?
C8 P1 C4 C7 -52.4(5) . . . . ?
C8 P1 C4 C5 -171.9(4) . . . . ?
C8 P1 C3 C1 -141.3(5) . . . . ?
C12A C17A C16A C15A -0.8(15) . . . . ?
C17A C12A C13A C14A 0(3) . . . . ?
C17A C16A C15A C14A 2.1(19) . . . . ?
C16A C15A C14A C13A -2.3(16) . . . . ?
C15A C14A C13A C12A 1(2) . . . . ?
C13A C12A C17A C16A 0(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.292
_oxdiff_exptl_absorpt_empirical_full_min 0.449
####################################################################### 
# 
# 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_cd1572a
_database_code_depnum_ccdc_archive 'CCDC 2334973'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H48 Co N2 P2'
_chemical_formula_sum            'C28 H48 Co N2 P2'
_chemical_formula_weight         533.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co1 N3 P2 C40 H20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4942(3)
_cell_length_b                   13.3791(4)
_cell_length_c                   20.8730(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.876(3)
_cell_angle_gamma                90
_cell_volume                     2887.20(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6852
_cell_measurement_temperature    98.0
_cell_measurement_theta_max      31.8920
_cell_measurement_theta_min      1.8230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20631
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_temperature      98.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  55.00   0.50   40.00    --  -35.00  70.00 270.00  246
  2  ω    -68.00  48.00   0.50   40.00    --  -35.00  70.00  90.00  232
  3  ω   -125.00 -80.00   0.50   40.00    --  -35.00   0.00 180.00   90
  4  ω    -71.00 -34.00   0.50   40.00    --  -35.00   0.00  90.00   74
  5  ω    -47.00 -20.00   0.50   40.00    --  -35.00  70.00   0.00   54
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0569983000
_diffrn_orient_matrix_UB_12      0.0188743000
_diffrn_orient_matrix_UB_13      0.0096169000
_diffrn_orient_matrix_UB_21      0.0292590000
_diffrn_orient_matrix_UB_22      -0.0043175000
_diffrn_orient_matrix_UB_23      0.0331232000
_diffrn_orient_matrix_UB_31      0.0244565000
_diffrn_orient_matrix_UB_32      0.0493440000
_diffrn_orient_matrix_UB_33      -0.0008113000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5335
_reflns_number_total             5983
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+2.1890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C24(H24), C25(H25), C26(H26), C27(H27), C3(H3), C2(H2A)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C20(H20A,
 H20B,H20C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C13(H13A,
 H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45529(3) 0.38483(3) 0.75067(2) 0.01777(11) Uani 1 1 d . . . . .
P2 P 0.60008(7) 0.35532(5) 0.84005(3) 0.01817(16) Uani 1 1 d . . . . .
P1 P 0.26778(7) 0.42037(5) 0.67761(3) 0.01807(16) Uani 1 1 d . . . . .
N1 N 0.3464(2) 0.40862(17) 0.81147(11) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.5781(2) 0.37281(19) 0.69528(12) 0.0229(5) Uani 1 1 d . . . . .
C23 C 0.5817(2) 0.3178(2) 0.64029(12) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.1466(3) 0.3150(2) 0.65508(14) 0.0211(6) Uani 1 1 d . . . . .
C1 C 0.2285(3) 0.4569(2) 0.79965(14) 0.0233(6) Uani 1 1 d . . . . .
C28 C 0.6719(3) 0.3367(2) 0.59888(13) 0.0245(6) Uani 1 1 d . . . . .
H28 H 0.7347 0.3878 0.6098 0.029 Uiso 1 1 calc R . . . .
C24 C 0.4954(3) 0.2382(2) 0.62267(13) 0.0214(6) Uani 1 1 d . . . . .
H24 H 0.4368 0.2203 0.6507 0.026 Uiso 1 1 calc R . . . .
C4 C 0.3706(3) 0.3834(2) 0.87678(13) 0.0235(6) Uani 1 1 d . . . . .
C14 C 0.4952(3) 0.3299(2) 0.90085(13) 0.0234(6) Uani 1 1 d . . . . .
H14A H 0.4801 0.2572 0.9043 0.028 Uiso 1 1 calc R . . . .
H14B H 0.5354 0.3555 0.9441 0.028 Uiso 1 1 calc R . . . .
C25 C 0.4935(3) 0.1853(2) 0.56575(14) 0.0249(6) Uani 1 1 d . . . . .
H25 H 0.4321 0.1333 0.5547 0.030 Uiso 1 1 calc R . . . .
C26 C 0.5798(3) 0.2073(2) 0.52446(14) 0.0277(6) Uani 1 1 d . . . . .
H26 H 0.5772 0.1720 0.4848 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6985(3) 0.4668(2) 0.87289(13) 0.0231(6) Uani 1 1 d . . . . .
C15 C 0.7013(3) 0.2389(2) 0.84039(13) 0.0218(6) Uani 1 1 d . . . . .
C10 C 0.2731(3) 0.5071(2) 0.60685(13) 0.0225(6) Uani 1 1 d . . . . .
C27 C 0.6703(3) 0.2820(2) 0.54250(14) 0.0277(7) Uani 1 1 d . . . . .
H27 H 0.7325 0.2960 0.5156 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2701(3) 0.4147(2) 0.90529(15) 0.0301(7) Uani 1 1 d . . . . .
H3 H 0.2626 0.4069 0.9497 0.036 Uiso 1 1 calc R . . . .
C22 C 0.7998(3) 0.4436(2) 0.93281(14) 0.0270(6) Uani 1 1 d . . . . .
H22A H 0.7576 0.4129 0.9663 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.8425 0.5056 0.9497 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.8642 0.3973 0.9209 0.041 Uiso 1 1 calc GR . . . .
C2 C 0.1783(3) 0.4614(2) 0.85613(15) 0.0299(7) Uani 1 1 d . . . . .
H2A H 0.0979 0.4901 0.8614 0.036 Uiso 1 1 calc R . . . .
C17 C 0.6110(3) 0.1623(2) 0.80130(14) 0.0260(6) Uani 1 1 d . . . . .
H17A H 0.5313 0.1567 0.8196 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.6541 0.0971 0.8034 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.5898 0.1840 0.7559 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.6037(3) 0.5458(2) 0.89110(16) 0.0315(7) Uani 1 1 d . . . . .
H21A H 0.5362 0.5590 0.8534 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.6508 0.6077 0.9043 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.5639 0.5208 0.9272 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.1880(3) 0.4974(2) 0.73274(14) 0.0246(6) Uani 1 1 d . . . . .
H5A H 0.2148 0.5682 0.7309 0.030 Uiso 1 1 calc R . . . .
H5B H 0.0928 0.4937 0.7199 0.030 Uiso 1 1 calc R . . . .
C16 C 0.8178(3) 0.2549(2) 0.80640(15) 0.0288(7) Uani 1 1 d . . . . .
H16A H 0.7884 0.2821 0.7628 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.8617 0.1910 0.8030 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.8781 0.3020 0.8317 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.7475(3) 0.1964(2) 0.90897(14) 0.0288(7) Uani 1 1 d . . . . .
H18A H 0.8034 0.2454 0.9351 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.7960 0.1345 0.9058 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.6724 0.1823 0.9297 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.1542(3) 0.2668(2) 0.58954(15) 0.0339(7) Uani 1 1 d . . . . .
H7A H 0.1141 0.3111 0.5544 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.1084 0.2027 0.5862 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.2450 0.2557 0.5860 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.3379(3) 0.4584(2) 0.55458(15) 0.0331(7) Uani 1 1 d . . . . .
H12A H 0.4265 0.4391 0.5734 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.3398 0.5059 0.5190 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.2889 0.3988 0.5377 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.7641(3) 0.5116(2) 0.81916(15) 0.0315(7) Uani 1 1 d . . . . .
H20A H 0.8253 0.4631 0.8066 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.8106 0.5726 0.8353 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.6983 0.5278 0.7813 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.0066(3) 0.3456(2) 0.65493(18) 0.0379(8) Uani 1 1 d . . . . .
H9A H -0.0033 0.3673 0.6986 0.057 Uiso 1 1 calc GR . . . .
H9B H -0.0504 0.2884 0.6419 0.057 Uiso 1 1 calc GR . . . .
H9C H -0.0166 0.4006 0.6241 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.1832(3) 0.2360(2) 0.70882(15) 0.0322(7) Uani 1 1 d . . . . .
H8A H 0.2724 0.2139 0.7094 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.1246 0.1786 0.7002 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.1757 0.2652 0.7511 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.1377(3) 0.5433(3) 0.57514(17) 0.0428(9) Uani 1 1 d . . . . .
H11A H 0.0871 0.4865 0.5549 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.1458 0.5935 0.5419 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.0938 0.5728 0.6084 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.3562(4) 0.5968(3) 0.63347(17) 0.0491(10) Uani 1 1 d . . . . .
H13A H 0.3081 0.6384 0.6598 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.3774 0.6363 0.5972 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.4361 0.5731 0.6605 0.074 Uiso 1 1 calc GR . . . .
H2 H 0.643(4) 0.403(3) 0.706(2) 0.059 Uiso 1 1 d R . . . .


_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 P2 2.2300(8) . ?
Co1 P1 2.3225(8) . ?
Co1 N1 1.875(2) . ?
Co1 N2 1.880(2) . ?
P2 C14 1.848(3) . ?
P2 C19 1.875(3) . ?
P2 C15 1.884(3) . ?
P1 C6 1.902(3) . ?
P1 C10 1.887(3) . ?
P1 C5 1.849(3) . ?
N1 C1 1.380(3) . ?
N1 C4 1.385(3) . ?
N2 C23 1.369(4) . ?
N2 H2 0.78(4) . ?
C23 C28 1.410(4) . ?
C23 C24 1.405(4) . ?
C6 C7 1.527(4) . ?
C6 C9 1.525(4) . ?
C6 C8 1.541(4) . ?
C1 C2 1.373(4) . ?
C1 C5 1.491(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C4 C14 1.499(4) . ?
C4 C3 1.363(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C19 C22 1.528(4) . ?
C19 C21 1.543(4) . ?
C19 C20 1.535(4) . ?
C15 C17 1.533(4) . ?
C15 C16 1.531(4) . ?
C15 C18 1.539(4) . ?
C10 C12 1.527(4) . ?
C10 C11 1.539(4) . ?
C10 C13 1.530(4) . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.425(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2 H2A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
P2 Co1 P1 164.70(3) . . ?
N1 Co1 P2 82.58(7) . . ?
N1 Co1 P1 82.15(7) . . ?
N1 Co1 N2 172.96(11) . . ?
N2 Co1 P2 93.37(8) . . ?
N2 Co1 P1 101.93(8) . . ?
C14 P2 Co1 101.91(9) . . ?
C14 P2 C19 104.51(13) . . ?
C14 P2 C15 104.29(13) . . ?
C19 P2 Co1 114.74(9) . . ?
C19 P2 C15 112.41(13) . . ?
C15 P2 Co1 116.89(9) . . ?
C6 P1 Co1 117.74(9) . . ?
C10 P1 Co1 120.29(9) . . ?
C10 P1 C6 111.76(12) . . ?
C5 P1 Co1 97.40(9) . . ?
C5 P1 C6 102.25(13) . . ?
C5 P1 C10 102.80(13) . . ?
C1 N1 Co1 126.18(19) . . ?
C1 N1 C4 107.3(2) . . ?
C4 N1 Co1 126.46(19) . . ?
Co1 N2 H2 116(3) . . ?
C23 N2 Co1 133.0(2) . . ?
C23 N2 H2 111(3) . . ?
N2 C23 C28 122.4(3) . . ?
N2 C23 C24 121.1(2) . . ?
C24 C23 C28 116.5(2) . . ?
C7 C6 P1 113.52(19) . . ?
C7 C6 C8 108.5(2) . . ?
C9 C6 P1 113.9(2) . . ?
C9 C6 C7 108.0(2) . . ?
C9 C6 C8 107.7(2) . . ?
C8 C6 P1 104.85(18) . . ?
N1 C1 C5 116.2(2) . . ?
C2 C1 N1 109.3(3) . . ?
C2 C1 C5 134.4(3) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
N1 C4 C14 116.7(2) . . ?
C3 C4 N1 109.2(3) . . ?
C3 C4 C14 134.1(3) . . ?
P2 C14 H14A 110.6 . . ?
P2 C14 H14B 110.6 . . ?
C4 C14 P2 105.66(19) . . ?
C4 C14 H14A 110.6 . . ?
C4 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.3(3) . . ?
C27 C26 H26 120.8 . . ?
C22 C19 P2 113.57(19) . . ?
C22 C19 C21 109.0(2) . . ?
C22 C19 C20 109.9(2) . . ?
C21 C19 P2 107.29(19) . . ?
C20 C19 P2 109.36(19) . . ?
C20 C19 C21 107.5(2) . . ?
C17 C15 P2 104.73(19) . . ?
C17 C15 C18 108.4(2) . . ?
C16 C15 P2 112.14(19) . . ?
C16 C15 C17 108.5(2) . . ?
C16 C15 C18 109.5(2) . . ?
C18 C15 P2 113.33(19) . . ?
C12 C10 P1 111.91(19) . . ?
C12 C10 C11 108.5(3) . . ?
C12 C10 C13 107.4(3) . . ?
C11 C10 P1 112.4(2) . . ?
C13 C10 P1 106.8(2) . . ?
C13 C10 C11 109.7(3) . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C4 C3 H3 126.3 . . ?
C4 C3 C2 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C2 C3 106.7(3) . . ?
C1 C2 H2A 126.6 . . ?
C3 C2 H2A 126.6 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C5 H5A 110.3 . . ?
P1 C5 H5B 110.3 . . ?
C1 C5 P1 107.05(19) . . ?
C1 C5 H5A 110.3 . . ?
C1 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.894
####################################################################### 
# 
# 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_hpd636_auto
_database_code_depnum_ccdc_archive 'CCDC 2334972'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H54 Co N2 P2'
_chemical_formula_sum            'C31 H54 Co N2 P2'
_chemical_formula_weight         575.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni C H N O P'
_chemical_oxdiff_usercomment     'Ni(PNP) JR'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2605(2)
_cell_length_b                   12.7200(2)
_cell_length_c                   15.1520(3)
_cell_angle_alpha                82.9900(10)
_cell_angle_beta                 87.941(2)
_cell_angle_gamma                78.642(2)
_cell_volume                     1549.11(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19587
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1340
_cell_measurement_theta_min      2.9220
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.471
_exptl_absorpt_coefficient_mu    5.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35236
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.957
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -20.00   0.50    0.29    --  -46.90 139.00 -43.00  152
  2  ω   -119.00 -70.00   0.50    0.29    --  -46.90-130.00  69.00   98
  3  ω    -89.00 -16.00   0.50    0.29    --  -46.90 130.00 142.00  146
  4  ω   -119.00 -64.00   0.50    0.29    --  -46.90-139.00-104.00  110
  5  ω     42.00 104.00   0.50    0.29    --   46.90-139.00-104.00  124
  6  ω     37.00  98.00   0.50    0.29    --   46.90-130.00  69.00  122
  7  ω   -164.00 -70.00   0.50    1.15    --  -91.75-130.00  69.00  188
  8  ω    -96.00 -20.00   0.50    1.15    --  -91.75 139.00 -43.00  152
  9  ω   -158.00 -64.00   0.50    1.15    --  -91.75-139.00-104.00  188
 10  ω    -89.00 -19.00   0.50    1.15    --  -91.75 130.00 142.00  140
 11  ω     86.00 174.00   0.50    1.15    --  109.48 139.00 -43.00  176
 12  ω     37.00 115.00   0.50    1.15    --  109.48-130.00  69.00  156
 13  ω     92.00 178.00   0.50    1.15    --  109.48 130.00 142.00  172
 14  ω     42.00 122.00   0.50    1.15    --  109.48-139.00-104.00  160
 15  ω   -119.00 -83.00   0.50    0.29    --  -46.90 -57.00-120.00   72
 16  ω   -119.00 -83.00   0.50    0.29    --  -46.90 -57.00-180.00   72
 17  ω   -119.00 -87.00   0.50    0.29    --  -46.90-125.00 -90.00   64
 18  ω   -119.00 -83.00   0.50    0.29    --  -46.90 -57.00 -60.00   72
 19  ω   -119.00 -83.00   0.50    0.29    --  -46.90 -57.00 -30.00   72
 20  ω   -119.00 -83.00   0.50    0.29    --  -46.90 -57.00-150.00   72
 21  ω     83.00 120.00   0.50    0.29    --   46.90  57.00 150.00   74
 22  ω     83.00 120.00   0.50    0.29    --   46.90  57.00   0.00   74
 23  ω   -164.00-101.00   0.50    1.15    --  -91.75 -77.00   0.00  126
 24  ω    -54.00 -19.00   0.50    1.15    --  -91.75  45.00   0.00   70
 25  ω    -54.00 -19.00   0.50    1.15    --  -91.75  45.00 -90.00   70
 26  ω    -74.00 -19.00   0.50    1.15    --  -91.75  61.00 -60.00  110
 27  ω   -164.00 -77.00   0.50    1.15    --  -91.75 -45.00 120.00  174
 28  ω    -54.00 -19.00   0.50    1.15    --  -91.75  45.00 120.00   70
 29  ω   -164.00-101.00   0.50    1.15    --  -91.75 -77.00 -90.00  126
 30  ω    -54.00 -19.00   0.50    1.15    --  -91.75  45.00  90.00   70
 31  ω    101.00 178.00   0.50    1.15    --  109.48  77.00 -30.00  154
 32  ω     37.00 105.00   0.50    1.15    --  109.48 -94.00 -90.00  136
 33  ω     37.00  98.00   0.50    1.15    --  109.48 -77.00  90.00  122
 34  ω     92.00 178.00   0.50    1.15    --  109.48  15.00 120.00  172
 35  ω     37.00  68.00   0.50    1.15    --  109.48 -61.00 -90.00   62
 36  ω     37.00 105.00   0.50    1.15    --  109.48 -94.00-180.00  136
 37  ω     37.00  68.00   0.50    1.15    --  109.48 -61.00-120.00   62
 38  ω     92.00 178.00   0.50    1.15    --  109.48  15.00  30.00  172
 39  ω     95.00 178.00   0.50    1.15    --  109.48  45.00-120.00  166
 40  ω     37.00 111.00   0.50    1.15    --  109.48-125.00  90.00  148
 41  ω     37.00  68.00   0.50    1.15    --  109.48 -61.00  90.00   62
 42  ω     95.00 178.00   0.50    1.15    --  109.48 125.00  90.00  166
 43  ω     37.00  98.00   0.50    1.15    --  109.48 -77.00 120.00  122
 44  ω     37.00  68.00   0.50    1.15    --  109.48 -61.00 -60.00   62
 45  ω   -121.00 -32.00   0.50    0.29    --  -46.90 -37.00  90.00  178
 46  ω   -121.00 -32.00   0.50    0.29    --  -46.90 -37.00 -90.00  178
 47  ω   -121.00 -32.00   0.50    0.29    --  -46.90 -37.00-180.00  178
 48  ω   -121.00 -32.00   0.50    0.29    --  -46.90 -37.00 -30.00  178
 49  ω   -121.00 -32.00   0.50    0.29    --  -46.90 -37.00  60.00  178
 50  ω   -121.00 -32.00   0.50    0.29    --  -46.90 -37.00-120.00  178
 51  ω   -121.00 -32.00   0.50    0.29    --  -46.90 -37.00 150.00  178
 52  ω   -121.00 -32.00   0.50    0.29    --  -46.90 -37.00   0.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0634192000
_diffrn_orient_matrix_UB_12      -0.1133109000
_diffrn_orient_matrix_UB_13      -0.0283178000
_diffrn_orient_matrix_UB_21      0.0095238000
_diffrn_orient_matrix_UB_22      -0.0484089000
_diffrn_orient_matrix_UB_23      0.0983948000
_diffrn_orient_matrix_UB_31      -0.1791021000
_diffrn_orient_matrix_UB_32      -0.0170473000
_diffrn_orient_matrix_UB_33      -0.0034658000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6084
_reflns_number_total             6334
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.8357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C3(H3), C2(H2A), C27(H27)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C34(H34A,H34B,H34C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C29(H29A,H29B,H29C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C12(H12A,H12B,H12C), C11(H11A,
 H11B,H11C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27061(3) 0.74257(2) 0.27847(2) 0.01223(8) Uani 1 1 d . . . . .
P1 P 0.37119(5) 0.79085(3) 0.40125(3) 0.01295(10) Uani 1 1 d . . . . .
P2 P 0.17437(5) 0.76081(3) 0.13437(3) 0.01389(10) Uani 1 1 d . . . . .
N1 N 0.13321(18) 0.88048(11) 0.27430(10) 0.0149(3) Uani 1 1 d . . . . .
N2 N 0.39489(19) 0.60175(12) 0.29726(10) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.1382(2) 0.95631(13) 0.33174(12) 0.0156(3) Uani 1 1 d . . . . .
C4 C 0.0023(2) 0.92382(14) 0.21724(12) 0.0160(3) Uani 1 1 d . . . . .
C31 C 0.2356(2) 0.45859(14) 0.29643(12) 0.0176(4) Uani 1 1 d . . . . .
C25 C 0.4948(2) 0.33669(14) 0.20940(12) 0.0182(4) Uani 1 1 d . . . . .
H25 H 0.584310 0.294878 0.180348 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6004(2) 0.78392(14) 0.40885(12) 0.0174(4) Uani 1 1 d . . . . .
C14 C -0.0168(2) 0.86285(14) 0.14118(12) 0.0177(4) Uani 1 1 d . . . . .
H14A H -0.033238 0.912383 0.085153 0.021 Uiso 1 1 calc R U . . .
H14B H -0.113454 0.827405 0.151404 0.021 Uiso 1 1 calc R U . . .
C24 C 0.5117(2) 0.43638(14) 0.23165(11) 0.0160(3) Uani 1 1 d . . . . .
C23 C 0.3797(2) 0.50132(13) 0.27416(11) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.0956(2) 0.76828(15) 0.49901(12) 0.0188(4) Uani 1 1 d . . . . .
H7A H 0.062231 0.847128 0.492206 0.028 Uiso 1 1 calc R U . . .
H7B H 0.040985 0.737679 0.551741 0.028 Uiso 1 1 calc R U . . .
H7C H 0.063417 0.740214 0.446202 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2828(2) 0.93675(13) 0.39187(12) 0.0173(3) Uani 1 1 d . . . . .
H5A H 0.247452 0.958721 0.451132 0.021 Uiso 1 1 calc R U . . .
H5B H 0.365979 0.978943 0.366880 0.021 Uiso 1 1 calc R U . . .
C3 C -0.0750(2) 1.02217(14) 0.24028(12) 0.0186(4) Uani 1 1 d . . . . .
H3 H -0.168735 1.067987 0.212499 0.022 Uiso 1 1 calc R U . . .
C34 C 0.0953(2) 0.51844(15) 0.34898(13) 0.0206(4) Uani 1 1 d . . . . .
H34A H 0.122874 0.506713 0.412239 0.031 Uiso 1 1 calc R U . . .
H34B H -0.005753 0.491533 0.340551 0.031 Uiso 1 1 calc R U . . .
H34C H 0.077780 0.595808 0.328173 0.031 Uiso 1 1 calc R U . . .
C2 C 0.0119(2) 1.04284(14) 0.31393(12) 0.0183(4) Uani 1 1 d . . . . .
H2A H -0.013167 1.104902 0.344736 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2844(2) 0.73652(14) 0.50983(12) 0.0158(3) Uani 1 1 d . . . . .
C9 C 0.3312(2) 0.61247(14) 0.52474(12) 0.0192(4) Uani 1 1 d . . . . .
H9A H 0.322934 0.583197 0.468527 0.029 Uiso 1 1 calc R U . . .
H9B H 0.255890 0.584527 0.568878 0.029 Uiso 1 1 calc R U . . .
H9C H 0.444770 0.590714 0.546293 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3352(2) 0.78284(15) 0.59102(12) 0.0203(4) Uani 1 1 d . . . . .
H8A H 0.454372 0.759403 0.599766 0.030 Uiso 1 1 calc R U . . .
H8B H 0.276040 0.756846 0.643899 0.030 Uiso 1 1 calc R U . . .
H8C H 0.307525 0.861873 0.581334 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2245(2) 0.35831(15) 0.27211(12) 0.0204(4) Uani 1 1 d . . . . .
H27 H 0.125965 0.331585 0.286224 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1056(2) 0.66214(14) 0.06649(12) 0.0176(4) Uani 1 1 d . . . . .
C29 C 0.6706(2) 0.47611(15) 0.21062(13) 0.0210(4) Uani 1 1 d . . . . .
H29A H 0.719682 0.486934 0.265921 0.032 Uiso 1 1 calc R U . . .
H29B H 0.647784 0.544656 0.171754 0.032 Uiso 1 1 calc R U . . .
H29C H 0.747497 0.422580 0.180504 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6638(2) 0.80430(16) 0.31307(14) 0.0248(4) Uani 1 1 d . . . . .
H13A H 0.647198 0.746115 0.279608 0.037 Uiso 1 1 calc R U . . .
H13B H 0.781760 0.806309 0.313670 0.037 Uiso 1 1 calc R U . . .
H13C H 0.602991 0.873508 0.284765 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2554(2) 0.57981(15) 0.03848(13) 0.0232(4) Uani 1 1 d . . . . .
H21A H 0.320550 0.615752 -0.006665 0.035 Uiso 1 1 calc R U . . .
H21B H 0.217056 0.521422 0.013836 0.035 Uiso 1 1 calc R U . . .
H21C H 0.324091 0.549818 0.090434 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0049(3) 0.60170(15) 0.12881(13) 0.0236(4) Uani 1 1 d . . . . .
H20A H 0.058945 0.563273 0.180277 0.035 Uiso 1 1 calc R U . . .
H20B H -0.045539 0.549740 0.096886 0.035 Uiso 1 1 calc R U . . .
H20C H -0.098794 0.653484 0.149067 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4978(2) 0.76507(16) 0.07265(13) 0.0242(4) Uani 1 1 d . . . . .
H17A H 0.526906 0.745110 0.135429 0.036 Uiso 1 1 calc R U . . .
H17B H 0.577346 0.805784 0.042755 0.036 Uiso 1 1 calc R U . . .
H17C H 0.500310 0.699570 0.044220 0.036 Uiso 1 1 calc R U . . .
C22 C 0.0022(2) 0.71494(15) -0.01533(13) 0.0229(4) Uani 1 1 d . . . . .
H22A H -0.089292 0.770046 0.002655 0.034 Uiso 1 1 calc R U . . .
H22B H -0.041836 0.659774 -0.041448 0.034 Uiso 1 1 calc R U . . .
H22C H 0.071982 0.748650 -0.059346 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6889(2) 0.67185(14) 0.45030(13) 0.0210(4) Uani 1 1 d . . . . .
H12A H 0.661909 0.662430 0.513928 0.031 Uiso 1 1 calc R U . . .
H12B H 0.808465 0.665723 0.442257 0.031 Uiso 1 1 calc R U . . .
H12C H 0.652574 0.615988 0.421116 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6439(2) 0.86957(15) 0.46228(14) 0.0239(4) Uani 1 1 d . . . . .
H11A H 0.591990 0.941665 0.435056 0.036 Uiso 1 1 calc R U . . .
H11B H 0.764006 0.863605 0.462234 0.036 Uiso 1 1 calc R U . . .
H11C H 0.603440 0.858068 0.523604 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3236(2) 0.83523(14) 0.06568(12) 0.0188(4) Uani 1 1 d . . . . .
C26 C 0.3515(2) 0.29543(14) 0.22799(12) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.2776(2) 0.86483(15) -0.03243(12) 0.0228(4) Uani 1 1 d . . . . .
H16A H 0.291600 0.798896 -0.061586 0.034 Uiso 1 1 calc R U . . .
H16B H 0.349489 0.911778 -0.061542 0.034 Uiso 1 1 calc R U . . .
H16C H 0.162293 0.902752 -0.036969 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3284(3) 0.94119(15) 0.10409(13) 0.0244(4) Uani 1 1 d . . . . .
H18A H 0.217962 0.987007 0.101305 0.037 Uiso 1 1 calc R U . . .
H18B H 0.406269 0.979081 0.069288 0.037 Uiso 1 1 calc R U . . .
H18C H 0.363852 0.924914 0.166108 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3367(3) 0.18689(16) 0.20216(15) 0.0304(5) Uani 1 1 d . . . . .
H30A H 0.325767 0.192125 0.137503 0.046 Uiso 1 1 calc R U . . .
H30B H 0.239011 0.164575 0.231316 0.046 Uiso 1 1 calc R U . . .
H30C H 0.435549 0.133476 0.220889 0.046 Uiso 1 1 calc R U . . .
H2 H 0.498(3) 0.600(2) 0.3091(18) 0.036 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 P1 2.2626(5) . ?
Co1 P2 2.3198(5) . ?
Co1 N1 1.8877(14) . ?
Co1 N2 1.8750(15) . ?
P1 C10 1.8851(18) . ?
P1 C5 1.8457(17) . ?
P1 C6 1.8792(18) . ?
P2 C14 1.8448(18) . ?
P2 C19 1.8955(18) . ?
P2 C15 1.9041(18) . ?
N1 C1 1.383(2) . ?
N1 C4 1.391(2) . ?
N2 C23 1.395(2) . ?
N2 H2 0.88(3) . ?
C1 C5 1.492(3) . ?
C1 C2 1.367(2) . ?
C4 C14 1.495(2) . ?
C4 C3 1.368(2) . ?
C31 C23 1.416(3) . ?
C31 C34 1.514(2) . ?
C31 C27 1.391(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(2) . ?
C25 C26 1.393(3) . ?
C10 C13 1.535(3) . ?
C10 C12 1.538(2) . ?
C10 C11 1.537(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C24 C23 1.418(2) . ?
C24 C29 1.507(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.542(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.426(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C2 H2A 0.9500 . ?
C6 C9 1.539(2) . ?
C6 C8 1.532(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.392(3) . ?
C19 C21 1.539(3) . ?
C19 C20 1.534(3) . ?
C19 C22 1.538(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C15 1.537(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 C16 1.531(3) . ?
C15 C18 1.540(2) . ?
C26 C30 1.509(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P2 158.022(19) . . ?
N1 Co1 P1 83.51(5) . . ?
N1 Co1 P2 80.24(5) . . ?
N2 Co1 P1 92.63(5) . . ?
N2 Co1 P2 105.05(5) . . ?
N2 Co1 N1 172.54(6) . . ?
C10 P1 Co1 118.98(6) . . ?
C5 P1 Co1 101.63(6) . . ?
C5 P1 C10 104.01(8) . . ?
C5 P1 C6 103.52(8) . . ?
C6 P1 Co1 115.16(6) . . ?
C6 P1 C10 111.03(8) . . ?
C14 P2 Co1 101.24(6) . . ?
C14 P2 C19 101.80(8) . . ?
C14 P2 C15 104.75(8) . . ?
C19 P2 Co1 132.23(6) . . ?
C19 P2 C15 109.62(8) . . ?
C15 P2 Co1 104.04(6) . . ?
C1 N1 Co1 125.94(12) . . ?
C1 N1 C4 106.43(14) . . ?
C4 N1 Co1 127.54(12) . . ?
Co1 N2 H2 112.6(17) . . ?
C23 N2 Co1 135.44(13) . . ?
C23 N2 H2 109.2(17) . . ?
N1 C1 C5 117.31(14) . . ?
C2 C1 N1 110.01(16) . . ?
C2 C1 C5 132.26(16) . . ?
N1 C4 C14 116.92(15) . . ?
C3 C4 N1 109.67(15) . . ?
C3 C4 C14 133.12(17) . . ?
C23 C31 C34 121.20(16) . . ?
C27 C31 C23 119.61(16) . . ?
C27 C31 C34 119.16(16) . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.51(17) . . ?
C26 C25 H25 118.7 . . ?
C13 C10 P1 106.30(13) . . ?
C13 C10 C12 108.84(15) . . ?
C13 C10 C11 108.39(15) . . ?
C12 C10 P1 111.37(12) . . ?
C11 C10 P1 113.18(12) . . ?
C11 C10 C12 108.61(15) . . ?
P2 C14 H14A 110.3 . . ?
P2 C14 H14B 110.3 . . ?
C4 C14 P2 106.91(12) . . ?
C4 C14 H14A 110.3 . . ?
C4 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C25 C24 C23 120.15(17) . . ?
C25 C24 C29 120.01(16) . . ?
C23 C24 C29 119.85(15) . . ?
N2 C23 C31 121.17(15) . . ?
N2 C23 C24 120.86(16) . . ?
C31 C23 C24 117.90(15) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
P1 C5 H5A 110.3 . . ?
P1 C5 H5B 110.3 . . ?
C1 C5 P1 107.12(12) . . ?
C1 C5 H5A 110.3 . . ?
C1 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C4 C3 H3 126.5 . . ?
C4 C3 C2 106.96(16) . . ?
C2 C3 H3 126.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 C2 C3 106.90(15) . . ?
C1 C2 H2A 126.6 . . ?
C3 C2 H2A 126.6 . . ?
C7 C6 P1 104.64(12) . . ?
C9 C6 P1 110.98(12) . . ?
C9 C6 C7 108.05(14) . . ?
C8 C6 P1 114.26(12) . . ?
C8 C6 C7 109.49(14) . . ?
C8 C6 C9 109.17(15) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C31 C27 H27 118.6 . . ?
C31 C27 C26 122.82(17) . . ?
C26 C27 H27 118.6 . . ?
C21 C19 P2 110.44(12) . . ?
C20 C19 P2 105.77(12) . . ?
C20 C19 C21 108.51(15) . . ?
C20 C19 C22 107.09(15) . . ?
C22 C19 P2 114.65(12) . . ?
C22 C19 C21 110.08(15) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C15 P2 108.89(12) . . ?
C17 C15 C18 107.86(16) . . ?
C16 C15 P2 113.98(13) . . ?
C16 C15 C17 109.31(15) . . ?
C16 C15 C18 107.23(15) . . ?
C18 C15 P2 109.40(12) . . ?
C25 C26 C30 121.16(17) . . ?
C27 C26 C25 116.93(16) . . ?
C27 C26 C30 121.91(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Co1 P1 C10 C13 29.79(13) . . . . ?
Co1 P1 C10 C12 -88.62(13) . . . . ?
Co1 P1 C10 C11 148.67(12) . . . . ?
Co1 P1 C5 C1 20.59(12) . . . . ?
Co1 P1 C6 C7 -52.02(12) . . . . ?
Co1 P1 C6 C9 64.28(13) . . . . ?
Co1 P1 C6 C8 -171.76(10) . . . . ?
Co1 P2 C14 C4 23.13(12) . . . . ?
Co1 P2 C19 C21 -72.73(14) . . . . ?
Co1 P2 C19 C20 44.48(15) . . . . ?
Co1 P2 C19 C22 162.23(10) . . . . ?
Co1 N1 C1 C5 11.8(2) . . . . ?
Co1 N1 C1 C2 -174.72(12) . . . . ?
Co1 N1 C4 C14 -10.5(2) . . . . ?
Co1 N1 C4 C3 174.84(12) . . . . ?
Co1 N2 C23 C31 -55.0(2) . . . . ?
Co1 N2 C23 C24 128.27(17) . . . . ?
P1 Co1 N1 C1 2.89(13) . . . . ?
P1 Co1 N1 C4 -173.17(14) . . . . ?
P1 Co1 N2 C23 154.47(17) . . . . ?
P2 Co1 N1 C1 -162.25(14) . . . . ?
P2 Co1 N1 C4 21.69(14) . . . . ?
P2 Co1 N2 C23 -38.71(18) . . . . ?
N1 C1 C5 P1 -21.65(19) . . . . ?
N1 C1 C2 C3 -1.4(2) . . . . ?
N1 C4 C14 P2 -12.33(19) . . . . ?
N1 C4 C3 C2 1.0(2) . . . . ?
C1 N1 C4 C14 172.78(15) . . . . ?
C1 N1 C4 C3 -1.84(19) . . . . ?
C4 N1 C1 C5 -171.45(15) . . . . ?
C4 N1 C1 C2 2.03(19) . . . . ?
C4 C3 C2 C1 0.3(2) . . . . ?
C31 C27 C26 C25 0.8(3) . . . . ?
C31 C27 C26 C30 -179.93(18) . . . . ?
C25 C24 C23 N2 179.80(16) . . . . ?
C25 C24 C23 C31 3.0(3) . . . . ?
C10 P1 C5 C1 144.73(12) . . . . ?
C10 P1 C6 C7 169.03(11) . . . . ?
C10 P1 C6 C9 -74.67(14) . . . . ?
C10 P1 C6 C8 49.29(14) . . . . ?
C14 P2 C19 C21 169.97(13) . . . . ?
C14 P2 C19 C20 -72.81(13) . . . . ?
C14 P2 C19 C22 44.93(15) . . . . ?
C14 C4 C3 C2 -172.45(18) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C24 C25 C26 C30 179.50(18) . . . . ?
C23 C31 C27 C26 1.6(3) . . . . ?
C5 P1 C10 C13 -82.28(13) . . . . ?
C5 P1 C10 C12 159.31(13) . . . . ?
C5 P1 C10 C11 36.59(15) . . . . ?
C5 P1 C6 C7 57.98(13) . . . . ?
C5 P1 C6 C9 174.28(12) . . . . ?
C5 P1 C6 C8 -61.76(14) . . . . ?
C5 C1 C2 C3 170.72(18) . . . . ?
C3 C4 C14 P2 160.72(18) . . . . ?
C34 C31 C23 N2 -2.2(3) . . . . ?
C34 C31 C23 C24 174.60(16) . . . . ?
C34 C31 C27 C26 -176.47(17) . . . . ?
C2 C1 C5 P1 166.63(17) . . . . ?
C6 P1 C10 C13 166.98(12) . . . . ?
C6 P1 C10 C12 48.58(15) . . . . ?
C6 P1 C10 C11 -74.14(15) . . . . ?
C6 P1 C5 C1 -99.14(13) . . . . ?
C27 C31 C23 N2 179.82(16) . . . . ?
C27 C31 C23 C24 -3.4(3) . . . . ?
C19 P2 C14 C4 161.00(12) . . . . ?
C29 C24 C23 N2 -0.3(3) . . . . ?
C29 C24 C23 C31 -177.07(16) . . . . ?
C15 P2 C14 C4 -84.81(13) . . . . ?
C15 P2 C19 C21 59.45(14) . . . . ?
C15 P2 C19 C20 176.66(12) . . . . ?
C15 P2 C19 C22 -65.59(15) . . . . ?
C26 C25 C24 C23 -0.7(3) . . . . ?
C26 C25 C24 C29 179.35(17) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.466
_oxdiff_exptl_absorpt_empirical_full_min 0.823
####################################################################### 
# 
# 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_hpd711_auto
_database_code_depnum_ccdc_archive 'CCDC 2334974'
loop_
_audit_author_name
_audit_author_address
'Hadi D. Arman'
;University of Texas at San Antonio
United States of America
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H52 Co N5 P2, C6 H6'
_chemical_formula_sum            'C40 H58 Co N5 P2'
_chemical_formula_weight         729.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C H N O P'
_chemical_oxdiff_usercomment     'Jackson Sample'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.1588(3)
_cell_length_b                   9.92290(10)
_cell_length_c                   20.4294(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.9130(10)
_cell_angle_gamma                90
_cell_volume                     3874.80(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15704
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      74.3830
_cell_measurement_theta_min      2.3440
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    4.507
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 1 0.0594
-1 0 13 0.0226
4 -6 -3 0.0359
1 0 -13 0.0184
4 6 -3 0.0681
-11 1 -6 0.0067
11 0 6 0.0218

_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9064 6.1178 0.5707 -0.1143 -0.4663 0.8772
-0.5452 0.1911 13.2519 -0.2111 -0.8817 -0.4219
3.8943 -5.9779 -2.9702 0.1495 0.6137 -0.7752
0.5778 -0.2425 -13.2489 0.2120 0.8851 0.4143
3.7090 6.0250 -2.7617 0.5100 -0.3108 0.8021
-10.6258 0.6925 -5.9622 -0.7128 0.4387 0.5472
10.7596 -0.4026 5.8066 0.7342 -0.4517 -0.5068

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.356
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -26.00   0.50    2.39    --  -45.30 -42.00  36.00  188
  2  ω    -48.00  29.00   0.50    2.39    --  -45.30  42.00-171.00  154
  3  ω    -29.00  48.00   0.50    2.39    --   45.30 -42.00  36.00  154
  4  ω     27.00 120.00   0.50    2.39    --   45.30  42.00-171.00  186
  5  ω   -168.00 -74.00   0.50    9.54    --  -93.75 -42.00  36.00  188
  6  ω    -48.00 -19.00   0.50    9.54    --  -93.75  42.00-171.00   58
  7  ω     88.00 178.00   0.50    9.54    --  107.26  42.00-171.00  180
  8  ω    -86.00 -13.00   0.50    2.39    --  -45.30 125.00-120.00  146
  9  ω     34.00  94.00   0.50    2.39    --   45.30-125.00  30.00  120
 10  ω     83.00 119.00   0.50    2.39    --   45.30  57.00 120.00   72
 11  ω    -51.00 -20.00   0.50    9.54    --  -93.75  45.00-150.00   62
 12  ω    -51.00 -20.00   0.50    9.54    --  -93.75  45.00 -90.00   62
 13  ω   -101.00 -20.00   0.50    9.54    --  -93.75  77.00  30.00  162
 14  ω    -51.00 -20.00   0.50    9.54    --  -93.75  45.00   0.00   62
 15  ω   -167.00-100.00   0.50    9.54    --  -93.75 -94.00 150.00  134
 16  ω    -51.00 -20.00   0.50    9.54    --  -93.75  45.00 150.00   62
 17  ω    -71.00 -20.00   0.50    9.54    --  -93.75  61.00   0.00  102
 18  ω    -51.00 -20.00   0.50    9.54    --  -93.75  45.00 120.00   62
 19  ω    -51.00 -20.00   0.50    9.54    --  -93.75  45.00  30.00   62
 20  ω   -167.00-101.00   0.50    9.54    --  -93.75 -77.00 -30.00  132
 21  ω     89.00 178.00   0.50    9.54    --  107.26  45.00-120.00  178
 22  ω     34.00  71.00   0.50    9.54    --  107.26 -61.00 -60.00   74
 23  ω     34.00  71.00   0.50    9.54    --  107.26 -61.00  30.00   74
 24  ω     34.00 101.00   0.50    9.54    --  107.26 -77.00 120.00  134
 25  ω     34.00  71.00   0.50    9.54    --  107.26 -61.00 -90.00   74
 26  ω     34.00  71.00   0.50    9.54    --  107.26 -61.00-120.00   74
 27  ω   -119.00 -83.00   0.50    2.39    --  -45.30 -57.00 150.00   72
 28  ω   -119.00 -27.00   0.50    2.39    --  -45.30 -54.00-122.17  184
 29  ω   -119.00 -28.00   0.50    2.39    --  -45.30 -52.00 154.29  182
 30  ω   -119.00 -27.00   0.50    2.39    --  -45.30 -54.00 -49.69  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0765605000
_diffrn_orient_matrix_UB_12      0.0314432000
_diffrn_orient_matrix_UB_13      -0.0132358000
_diffrn_orient_matrix_UB_21      -0.0093087000
_diffrn_orient_matrix_UB_22      -0.0760232000
_diffrn_orient_matrix_UB_23      -0.0658210000
_diffrn_orient_matrix_UB_31      -0.0234444000
_diffrn_orient_matrix_UB_32      0.1316539000
_diffrn_orient_matrix_UB_33      -0.0347022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6904
_reflns_number_total             7672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+2.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0992
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C33(H33), C3(H3), C31(H31), C27(H27), C32(H32), C2(H2),
 C28(H28), C26(H26), C25(H25), C24(H24), C40(H40), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39)
2.c Fitted hexagon refined as free rotating group:
 C40(C35,C36,C37,C38,C39)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C7(H7A,H7B,H7C), C20(H20A,H20B,
 H20C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C17(H17A,
 H17B,H17C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C),
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.23082(2) 0.78642(4) 0.45283(2) 0.02096(9) Uani 1 1 d . . . . .
P2 P 0.29104(3) 0.63519(6) 0.38509(3) 0.02321(12) Uani 1 1 d . . . . .
P1 P 0.14301(3) 0.81016(6) 0.52970(2) 0.02269(12) Uani 1 1 d . . . . .
N1 N 0.15104(9) 0.71175(18) 0.40476(8) 0.0226(4) Uani 1 1 d . . . . .
N5 N 0.22664(9) 0.96644(19) 0.41267(8) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.30771(9) 0.87206(19) 0.49695(9) 0.0252(4) Uani 1 1 d . . . . .
N4 N 0.27783(10) 1.0518(2) 0.43623(9) 0.0287(4) Uani 1 1 d . . . . .
N3 N 0.32176(10) 1.0006(2) 0.47989(9) 0.0298(4) Uani 1 1 d . . . . .
C4 C 0.14986(11) 0.6245(2) 0.35210(10) 0.0237(4) Uani 1 1 d . . . . .
C34 C 0.13544(11) 0.9688(2) 0.32213(10) 0.0246(4) Uani 1 1 d . . . . .
H34 H 0.142300 0.875177 0.315228 0.030 Uiso 1 1 calc R U . . .
C1 C 0.08343(11) 0.7516(2) 0.41204(10) 0.0238(4) Uani 1 1 d . . . . .
C29 C 0.17602(11) 1.0369(2) 0.37160(10) 0.0238(4) Uani 1 1 d . . . . .
C30 C 0.16425(12) 1.1748(2) 0.38018(11) 0.0280(5) Uani 1 1 d . . . . .
H30 H 0.191052 1.222328 0.413520 0.034 Uiso 1 1 calc R U . . .
C33 C 0.08521(11) 1.0389(2) 0.28332(10) 0.0274(5) Uani 1 1 d . . . . .
H33 H 0.057749 0.992028 0.250186 0.033 Uiso 1 1 calc R U . . .
C5 C 0.07230(11) 0.8479(2) 0.46654(10) 0.0247(4) Uani 1 1 d . . . . .
H5A H 0.025892 0.833689 0.483956 0.030 Uiso 1 1 calc R U . . .
H5B H 0.075450 0.942199 0.451261 0.030 Uiso 1 1 calc R U . . .
C14 C 0.21652(11) 0.5542(2) 0.33823(10) 0.0268(5) Uani 1 1 d . . . . .
H14A H 0.223463 0.558819 0.290703 0.032 Uiso 1 1 calc R U . . .
H14B H 0.213746 0.458143 0.350822 0.032 Uiso 1 1 calc R U . . .
C15 C 0.34211(12) 0.4848(2) 0.41979(10) 0.0276(5) Uani 1 1 d . . . . .
C3 C 0.08204(12) 0.6113(2) 0.32585(10) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.066727 0.558396 0.288854 0.032 Uiso 1 1 calc R U . . .
C31 C 0.11434(12) 1.2428(2) 0.34102(11) 0.0300(5) Uani 1 1 d . . . . .
H31 H 0.107146 1.336459 0.347577 0.036 Uiso 1 1 calc R U . . .
C23 C 0.35861(11) 0.8185(2) 0.54325(10) 0.0268(5) Uani 1 1 d . . . . .
C27 C 0.38983(13) 0.6444(3) 0.62286(11) 0.0348(6) Uani 1 1 d . . . . .
H27 H 0.377361 0.567003 0.646788 0.042 Uiso 1 1 calc R U . . .
C32 C 0.07447(12) 1.1748(2) 0.29191(11) 0.0299(5) Uani 1 1 d . . . . .
H32 H 0.040314 1.221502 0.264713 0.036 Uiso 1 1 calc R U . . .
C16 C 0.41545(12) 0.5261(3) 0.44795(11) 0.0322(5) Uani 1 1 d . . . . .
H16A H 0.444478 0.549525 0.411944 0.048 Uiso 1 1 calc R U . . .
H16B H 0.436939 0.450864 0.473025 0.048 Uiso 1 1 calc R U . . .
H16C H 0.411681 0.604219 0.476845 0.048 Uiso 1 1 calc R U . . .
C2 C 0.03932(11) 0.6916(2) 0.36453(10) 0.0262(5) Uani 1 1 d . . . . .
H2 H -0.010013 0.701939 0.358763 0.031 Uiso 1 1 calc R U . . .
C10 C 0.11153(12) 0.6502(2) 0.57006(11) 0.0283(5) Uani 1 1 d . . . . .
C28 C 0.34059(12) 0.7071(2) 0.57998(10) 0.0295(5) Uani 1 1 d . . . . .
H28 H 0.294066 0.673498 0.575660 0.035 Uiso 1 1 calc R U . . .
C6 C 0.14414(12) 0.9560(2) 0.58905(10) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.13077(13) 0.5287(2) 0.52846(12) 0.0329(5) Uani 1 1 d . . . . .
H12A H 0.106873 0.535885 0.484635 0.049 Uiso 1 1 calc R U . . .
H12B H 0.116234 0.445436 0.549496 0.049 Uiso 1 1 calc R U . . .
H12C H 0.181482 0.527008 0.524693 0.049 Uiso 1 1 calc R U . . .
C7 C 0.21023(13) 0.9478(3) 0.63626(11) 0.0324(5) Uani 1 1 d . . . . .
H7A H 0.209146 0.864584 0.661971 0.049 Uiso 1 1 calc R U . . .
H7B H 0.211702 1.025599 0.665897 0.049 Uiso 1 1 calc R U . . .
H7C H 0.251869 0.948162 0.610941 0.049 Uiso 1 1 calc R U . . .
C19 C 0.34173(12) 0.7224(2) 0.32134(11) 0.0300(5) Uani 1 1 d . . . . .
C20 C 0.28918(13) 0.8094(3) 0.28012(11) 0.0333(5) Uani 1 1 d . . . . .
H20A H 0.251599 0.752104 0.260651 0.050 Uiso 1 1 calc R U . . .
H20B H 0.313055 0.854084 0.245180 0.050 Uiso 1 1 calc R U . . .
H20C H 0.269312 0.877457 0.308202 0.050 Uiso 1 1 calc R U . . .
C18 C 0.30063(13) 0.4286(2) 0.47543(11) 0.0319(5) Uani 1 1 d . . . . .
H18A H 0.300731 0.494631 0.511119 0.048 Uiso 1 1 calc R U . . .
H18B H 0.322347 0.344714 0.491886 0.048 Uiso 1 1 calc R U . . .
H18C H 0.252334 0.410685 0.458793 0.048 Uiso 1 1 calc R U . . .
C8 C 0.14884(13) 1.0863(2) 0.54933(11) 0.0305(5) Uani 1 1 d . . . . .
H8A H 0.190047 1.082749 0.523474 0.046 Uiso 1 1 calc R U . . .
H8B H 0.152848 1.163480 0.579295 0.046 Uiso 1 1 calc R U . . .
H8C H 0.106628 1.096091 0.519814 0.046 Uiso 1 1 calc R U . . .
C11 C 0.14838(13) 0.6305(3) 0.63888(11) 0.0355(6) Uani 1 1 d . . . . .
H11A H 0.199159 0.635702 0.636004 0.053 Uiso 1 1 calc R U . . .
H11B H 0.136035 0.542064 0.656041 0.053 Uiso 1 1 calc R U . . .
H11C H 0.133360 0.701209 0.668318 0.053 Uiso 1 1 calc R U . . .
C17 C 0.34848(12) 0.3695(2) 0.37036(11) 0.0304(5) Uani 1 1 d . . . . .
H17A H 0.301860 0.345323 0.351209 0.046 Uiso 1 1 calc R U . . .
H17B H 0.369864 0.290950 0.392852 0.046 Uiso 1 1 calc R U . . .
H17C H 0.377767 0.398566 0.335484 0.046 Uiso 1 1 calc R U . . .
C9 C 0.07883(13) 0.9642(3) 0.62802(11) 0.0347(5) Uani 1 1 d . . . . .
H9A H 0.036974 0.964382 0.597639 0.052 Uiso 1 1 calc R U . . .
H9B H 0.080256 1.047326 0.654013 0.052 Uiso 1 1 calc R U . . .
H9C H 0.077441 0.886304 0.657366 0.052 Uiso 1 1 calc R U . . .
C26 C 0.45723(14) 0.6955(3) 0.63055(12) 0.0408(6) Uani 1 1 d . . . . .
H26 H 0.491260 0.652811 0.659541 0.049 Uiso 1 1 calc R U . . .
C25 C 0.47476(13) 0.8091(3) 0.59573(14) 0.0425(7) Uani 1 1 d . . . . .
H25 H 0.520621 0.845343 0.601964 0.051 Uiso 1 1 calc R U . . .
C24 C 0.42620(12) 0.8705(3) 0.55189(13) 0.0363(6) Uani 1 1 d . . . . .
H24 H 0.438949 0.947668 0.527883 0.044 Uiso 1 1 calc R U . . .
C22 C 0.37626(14) 0.6244(3) 0.27513(12) 0.0371(6) Uani 1 1 d . . . . .
H22A H 0.414978 0.577541 0.299314 0.056 Uiso 1 1 calc R U . . .
H22B H 0.394193 0.674769 0.238587 0.056 Uiso 1 1 calc R U . . .
H22C H 0.341633 0.558328 0.258012 0.056 Uiso 1 1 calc R U . . .
C13 C 0.03184(13) 0.6489(3) 0.57488(13) 0.0373(6) Uani 1 1 d . . . . .
H13A H 0.017695 0.729569 0.598305 0.056 Uiso 1 1 calc R U . . .
H13B H 0.018470 0.568301 0.598749 0.056 Uiso 1 1 calc R U . . .
H13C H 0.008520 0.648066 0.530669 0.056 Uiso 1 1 calc R U . . .
C21 C 0.39708(13) 0.8152(3) 0.35512(13) 0.0374(6) Uani 1 1 d . . . . .
H21A H 0.374138 0.881891 0.381795 0.056 Uiso 1 1 calc R U . . .
H21B H 0.422654 0.861641 0.321820 0.056 Uiso 1 1 calc R U . . .
H21C H 0.429824 0.761531 0.383327 0.056 Uiso 1 1 calc R U . . .
C40 C 0.33407(14) 0.2652(2) 0.12726(9) 0.0668(10) Uani 1 1 d G . . . .
H40 H 0.324080 0.305462 0.085474 0.080 Uiso 1 1 calc R U . . .
C35 C 0.28076(10) 0.2052(2) 0.15979(12) 0.0670(10) Uani 1 1 d G . . . .
H35 H 0.234328 0.204437 0.140229 0.080 Uiso 1 1 calc R U . . .
C36 C 0.29538(13) 0.1464(2) 0.22093(12) 0.0665(10) Uani 1 1 d G . . . .
H36 H 0.258943 0.105336 0.243156 0.080 Uiso 1 1 calc R U . . .
C37 C 0.36332(15) 0.1475(2) 0.24954(9) 0.0716(12) Uani 1 1 d G . . . .
H37 H 0.373309 0.107259 0.291328 0.086 Uiso 1 1 calc R U . . .
C38 C 0.41663(10) 0.2075(3) 0.21702(14) 0.0756(12) Uani 1 1 d G . . . .
H38 H 0.463062 0.208283 0.236574 0.091 Uiso 1 1 calc R U . . .
C39 C 0.40201(12) 0.2664(2) 0.15588(13) 0.0745(11) Uani 1 1 d G . . . .
H39 H 0.438448 0.307385 0.133646 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P2 2.3909(6) . ?
Co1 P1 2.3900(6) . ?
Co1 N1 1.9090(18) . ?
Co1 N5 1.9650(19) . ?
Co1 N2 1.8772(18) . ?
P2 C14 1.848(2) . ?
P2 C15 1.895(2) . ?
P2 C19 1.887(2) . ?
P1 C5 1.844(2) . ?
P1 C10 1.905(2) . ?
P1 C6 1.887(2) . ?
N1 C4 1.380(3) . ?
N1 C1 1.372(3) . ?
N5 N4 1.359(2) . ?
N5 C29 1.422(3) . ?
N2 N3 1.354(3) . ?
N2 C23 1.415(3) . ?
N4 N3 1.288(3) . ?
C4 C14 1.499(3) . ?
C4 C3 1.378(3) . ?
C34 C29 1.405(3) . ?
C34 C33 1.391(3) . ?
C1 C5 1.493(3) . ?
C1 C2 1.378(3) . ?
C29 C30 1.400(3) . ?
C30 C31 1.381(3) . ?
C33 C32 1.377(3) . ?
C15 C16 1.537(3) . ?
C15 C18 1.536(3) . ?
C15 C17 1.537(3) . ?
C3 C2 1.420(3) . ?
C31 C32 1.393(3) . ?
C23 C28 1.393(3) . ?
C23 C24 1.394(3) . ?
C27 C28 1.390(3) . ?
C27 C26 1.386(4) . ?
C10 C12 1.535(3) . ?
C10 C11 1.542(3) . ?
C10 C13 1.537(3) . ?
C6 C7 1.540(3) . ?
C6 C8 1.533(3) . ?
C6 C9 1.530(3) . ?
C19 C20 1.534(3) . ?
C19 C22 1.536(3) . ?
C19 C21 1.533(3) . ?
C26 C25 1.386(4) . ?
C25 C24 1.388(4) . ?
C40 C35 1.3900 . ?
C40 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P2 146.23(2) . . ?
N1 Co1 P2 81.94(6) . . ?
N1 Co1 P1 78.56(5) . . ?
N1 Co1 N5 97.45(7) . . ?
N5 Co1 P2 109.66(5) . . ?
N5 Co1 P1 100.04(5) . . ?
N2 Co1 P2 99.68(6) . . ?
N2 Co1 P1 101.79(6) . . ?
N2 Co1 N1 175.74(8) . . ?
N2 Co1 N5 78.30(8) . . ?
C14 P2 Co1 100.74(7) . . ?
C14 P2 C15 102.27(10) . . ?
C14 P2 C19 104.93(10) . . ?
C15 P2 Co1 122.34(7) . . ?
C19 P2 Co1 113.77(8) . . ?
C19 P2 C15 110.02(10) . . ?
C5 P1 Co1 94.40(7) . . ?
C5 P1 C10 103.45(10) . . ?
C5 P1 C6 105.64(10) . . ?
C10 P1 Co1 117.39(7) . . ?
C6 P1 Co1 121.34(7) . . ?
C6 P1 C10 110.53(10) . . ?
C4 N1 Co1 127.92(15) . . ?
C1 N1 Co1 124.11(15) . . ?
C1 N1 C4 107.46(17) . . ?
N4 N5 Co1 114.27(13) . . ?
N4 N5 C29 110.44(17) . . ?
C29 N5 Co1 134.41(14) . . ?
N3 N2 Co1 117.78(14) . . ?
N3 N2 C23 112.70(18) . . ?
C23 N2 Co1 129.30(15) . . ?
N3 N4 N5 114.87(18) . . ?
N4 N3 N2 114.71(18) . . ?
N1 C4 C14 118.05(18) . . ?
C3 C4 N1 109.15(19) . . ?
C3 C4 C14 132.5(2) . . ?
C33 C34 C29 119.8(2) . . ?
N1 C1 C5 116.70(18) . . ?
N1 C1 C2 109.69(19) . . ?
C2 C1 C5 133.6(2) . . ?
C34 C29 N5 120.6(2) . . ?
C30 C29 N5 121.05(19) . . ?
C30 C29 C34 118.3(2) . . ?
C31 C30 C29 121.1(2) . . ?
C32 C33 C34 121.4(2) . . ?
C1 C5 P1 104.86(14) . . ?
C4 C14 P2 109.76(15) . . ?
C16 C15 P2 111.44(16) . . ?
C18 C15 P2 106.42(15) . . ?
C18 C15 C16 109.01(18) . . ?
C18 C15 C17 106.52(19) . . ?
C17 C15 P2 113.75(15) . . ?
C17 C15 C16 109.45(18) . . ?
C4 C3 C2 107.10(19) . . ?
C30 C31 C32 120.3(2) . . ?
C28 C23 N2 118.3(2) . . ?
C28 C23 C24 119.2(2) . . ?
C24 C23 N2 122.5(2) . . ?
C26 C27 C28 119.7(3) . . ?
C33 C32 C31 119.2(2) . . ?
C1 C2 C3 106.58(19) . . ?
C12 C10 P1 108.66(15) . . ?
C12 C10 C11 107.0(2) . . ?
C12 C10 C13 107.8(2) . . ?
C11 C10 P1 111.20(16) . . ?
C13 C10 P1 112.34(16) . . ?
C13 C10 C11 109.60(19) . . ?
C27 C28 C23 120.8(2) . . ?
C7 C6 P1 109.57(15) . . ?
C8 C6 P1 107.78(14) . . ?
C8 C6 C7 107.48(19) . . ?
C9 C6 P1 113.66(17) . . ?
C9 C6 C7 110.08(18) . . ?
C9 C6 C8 108.06(19) . . ?
C20 C19 P2 106.71(15) . . ?
C20 C19 C22 108.23(19) . . ?
C22 C19 P2 113.41(17) . . ?
C21 C19 P2 109.74(16) . . ?
C21 C19 C20 108.5(2) . . ?
C21 C19 C22 110.1(2) . . ?
C27 C26 C25 119.7(2) . . ?
C26 C25 C24 120.9(2) . . ?
C25 C24 C23 119.7(3) . . ?
C35 C40 C39 120.0 . . ?
C36 C35 C40 120.0 . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.730
_oxdiff_exptl_absorpt_empirical_full_min 0.758
