# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_cd1603
_database_code_depnum_ccdc_archive 'CCDC 1585818'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_audit_creation_date             2017-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H46 B Co N P2'
_chemical_formula_sum            'C22 H46 B Co N P2'
_chemical_formula_weight         456.28
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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                   15.2602(10)
_cell_length_b                   11.3904(6)
_cell_length_c                   15.6393(12)
_cell_angle_alpha                90
_cell_angle_beta                 112.919(8)
_cell_angle_gamma                90
_cell_volume                     2503.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    98
_cell_measurement_theta_max      27.3250
_cell_measurement_theta_min      2.9480
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28e (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    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24839
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.550
_diffrn_reflns_theta_max         24.550
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      98
_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    -99.00  15.00   1.00   55.00    --   -9.70 -38.00-120.00  114
  2  ω    -99.00  15.00   1.00   55.00    --   -9.70 -38.00   0.00  114
  3  ω    -99.00  20.00   1.00   55.00    --   -9.70 -57.00   0.00  119
  4  ω    -34.00  11.00   1.00   55.00    --   -9.70  38.00   0.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107635000
_diffrn_orient_matrix_UB_12      0.0604583000
_diffrn_orient_matrix_UB_13      -0.0007866000
_diffrn_orient_matrix_UB_21      0.0152650000
_diffrn_orient_matrix_UB_22      0.0023433000
_diffrn_orient_matrix_UB_23      0.0490129000
_diffrn_orient_matrix_UB_31      0.0468798000
_diffrn_orient_matrix_UB_32      -0.0146293000
_diffrn_orient_matrix_UB_33      0.0048699000
_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                4100
_reflns_number_total             4185
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      1.109
_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)+(0.0100P)²+26.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1690
_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, All C(H,H,H,H,H,H,H) groups
2. Restrained distances
 C21B-C19
 1.45 with sigma of 0.02
 C16A-C15
 1.45 with sigma of 0.02
 C9A-C6A
 1.45 with sigma of 0.02
 C6B-P1
 1.8 with sigma of 0.02
 C17B-C15
 1.5 with sigma of 0.02
 C17A-C15
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6B) = Uanis(C9A) = Uanis(C9B) = Uanis(C8B) = Uanis(C8A) = Uanis(C6A) =
Uanis(C7A) = Uanis(C7B)
Uanis(C15) = Uanis(C17A) = Uanis(C17B) = Uanis(C18B) = Uanis(C18A) =
Uanis(C16A) = Uanis(C16B)
Uanis(C22B) = Uanis(C22A) = Uanis(C19) = Uanis(C21A) = Uanis(C21B) =
Uanis(C20B) = Uanis(C20A)
Uanis(C12B) = Uanis(C12A) = Uanis(C10) = Uanis(C13B) = Uanis(C13A) =
Uanis(C3BA) = Uanis(C11A) = Uanis(C11B)
Uanis(C5) = Uanis(C1) = Uanis(N1) = Uanis(C4) = Uanis(C3) = Uanis(C2)
Uanis(C14A) = Uanis(C14B)
4. Others
 Fixed Sof: C21B(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C16B(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C17B(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18A(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) C22A(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5)
 C6B(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5)
 H8BC(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C6A(0.5) C9A(0.5) H9AA(0.5)
 H9AB(0.5) H9AC(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5) C16A(0.5) H16D(0.5)
 H16E(0.5) H16F(0.5) C18B(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C17A(0.5)
 H17D(0.5) H17E(0.5) H17F(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
 C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5) C20A(0.5) H20D(0.5) H20E(0.5)
 H20F(0.5) C12A(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C10(0.5) C13A(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) C11A(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C11B(0.5)
 H11D(0.5) H11E(0.5) H11F(0.5) C12B(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
 C3BA(0.5) C13B(0.5) H13D(0.5) H13E(0.5) H13F(0.5) C14A(0.5) H14A(0.5)
 H14B(0.5) C14B(0.5) H14C(0.5) H14D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C14A(H14A,H14B), C14B(H14C,H14D)
5.b Me refined as rotating group:
 C9B(H9BA,H9BB,H9BC), C9A(H9AA,H9AB,H9AC)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
5.d Idealised Me refined as rotating group:
 C21B(H21A,H21B,H21C), C16B(H16A,H16B,H16C), C17B(H17A,H17B,H17C), C18A(H18A,
 H18B,H18C), C22A(H22A,H22B,H22C), C20B(H20A,H20B,H20C), C7B(H7BA,H7BB,H7BC),
 C8B(H8BA,H8BB,H8BC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C16A(H16D,H16E,
 H16F), C18B(H18D,H18E,H18F), C17A(H17D,H17E,H17F), C21A(H21D,H21E,H21F),
 C22B(H22D,H22E,H22F), C20A(H20D,H20E,H20F), C12A(H12A,H12B,H12C), C13A(H13A,
 H13B,H13C), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F),
 C13B(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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 0.73750(5) 0.38891(6) 0.48195(5) 0.0161(2) Uani 1 1 d . . . . .
P2 P 0.68936(10) 0.22204(12) 0.39813(11) 0.0227(4) Uani 1 1 d . . . . .
P1 P 0.75670(12) 0.57296(13) 0.54129(10) 0.0235(4) Uani 1 1 d D . . . .
N1 N 0.6411(3) 0.4585(4) 0.3797(3) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.5807(4) 0.4020(5) 0.3011(4) 0.0215(5) Uani 1 1 d . . . . .
C1 C 0.6139(4) 0.5740(5) 0.3718(4) 0.0215(5) Uani 1 1 d . . . . .
C15 C 0.6260(4) 0.1146(6) 0.4458(5) 0.0352(11) Uani 1 1 d D . . . .
C2 C 0.5368(4) 0.5897(5) 0.2907(4) 0.0215(5) Uani 1 1 d . . . . .
H2 H 0.503572 0.661276 0.269018 0.026 Uiso 1 1 calc R . . . .
C5 C 0.6675(4) 0.6569(5) 0.4450(4) 0.0215(5) Uani 1 1 d . . . . .
H5A H 0.623908 0.698961 0.467572 0.026 Uiso 1 1 calc R . . . .
H5B H 0.699775 0.715441 0.420568 0.026 Uiso 1 1 calc R . . . .
C3 C 0.5154(4) 0.4800(5) 0.2447(4) 0.0215(5) Uani 1 1 d . . . . .
H3 H 0.465730 0.463673 0.186434 0.026 Uiso 1 1 calc R . . . .
B1 B 0.8482(6) 0.3101(8) 0.5985(7) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.7747(5) 0.1492(6) 0.3547(6) 0.0446(13) Uani 1 1 d D . . . .
C21B C 0.7852(11) 0.2511(11) 0.2962(12) 0.0446(13) Uani 0.5 1 d D . P A 1
H21A H 0.722121 0.276913 0.253293 0.067 Uiso 0.5 1 calc GR . P A 1
H21B H 0.822435 0.225538 0.260705 0.067 Uiso 0.5 1 calc GR . P A 1
H21C H 0.817921 0.316420 0.336921 0.067 Uiso 0.5 1 calc GR . P A 1
C16B C 0.5744(10) 0.1870(12) 0.5019(11) 0.0352(11) Uani 0.5 1 d . . P B 1
H16A H 0.622686 0.224465 0.556248 0.053 Uiso 0.5 1 calc GR . P B 1
H16B H 0.536210 0.133087 0.522094 0.053 Uiso 0.5 1 calc GR . P B 1
H16C H 0.533062 0.247226 0.461296 0.053 Uiso 0.5 1 calc GR . P B 1
C17B C 0.7063(10) 0.0426(14) 0.5280(11) 0.0352(11) Uani 0.5 1 d D . P B 1
H17A H 0.741071 -0.008389 0.501638 0.053 Uiso 0.5 1 calc GR . P B 1
H17B H 0.675905 -0.005327 0.560756 0.053 Uiso 0.5 1 calc GR . P B 1
H17C H 0.750664 0.097882 0.571661 0.053 Uiso 0.5 1 calc GR . P B 1
C18A C 0.5588(10) 0.0304(13) 0.3868(12) 0.0352(11) Uani 0.5 1 d . . P B 1
H18A H 0.504733 0.071976 0.340736 0.053 Uiso 0.5 1 calc GR . P B 1
H18B H 0.536056 -0.020015 0.424677 0.053 Uiso 0.5 1 calc GR . P B 1
H18C H 0.589838 -0.017973 0.354935 0.053 Uiso 0.5 1 calc GR . P B 1
C22A C 0.7393(12) 0.0675(13) 0.2724(14) 0.0446(13) Uani 0.5 1 d . . P A 2
H22A H 0.726165 -0.009785 0.292252 0.067 Uiso 0.5 1 calc GR . P A 2
H22B H 0.787873 0.059886 0.246272 0.067 Uiso 0.5 1 calc GR . P A 2
H22C H 0.680800 0.099392 0.225154 0.067 Uiso 0.5 1 calc GR . P A 2
C20B C 0.8667(11) 0.1172(13) 0.4320(13) 0.0446(13) Uani 0.5 1 d . . P A 1
H20A H 0.894082 0.186930 0.469634 0.067 Uiso 0.5 1 calc GR . P A 1
H20B H 0.911181 0.086959 0.405894 0.067 Uiso 0.5 1 calc GR . P A 1
H20C H 0.855201 0.056742 0.470967 0.067 Uiso 0.5 1 calc GR . P A 1
C9B C 0.5958(10) 0.5353(12) 0.5816(9) 0.0348(13) Uani 0.5 1 d . . P C 1
H9BA H 0.559438 0.586784 0.529685 0.052 Uiso 0.5 1 calc GR . P C 1
H9BB H 0.567603 0.537182 0.628244 0.052 Uiso 0.5 1 calc GR . P C 1
H9BC H 0.594143 0.454803 0.558942 0.052 Uiso 0.5 1 calc GR . P C 1
C6B C 0.7009(12) 0.5784(14) 0.6262(9) 0.0348(13) Uani 0.5 1 d D . P C 1
C7B C 0.7486(11) 0.4989(12) 0.7148(8) 0.0348(13) Uani 0.5 1 d . . P C 1
H7BA H 0.738218 0.416042 0.696794 0.052 Uiso 0.5 1 calc GR . P C 1
H7BB H 0.720202 0.516250 0.759821 0.052 Uiso 0.5 1 calc GR . P C 1
H7BC H 0.817059 0.514971 0.742842 0.052 Uiso 0.5 1 calc GR . P C 1
C8B C 0.6926(11) 0.6991(12) 0.6687(9) 0.0348(13) Uani 0.5 1 d . . P C 1
H8BA H 0.755789 0.724915 0.711248 0.052 Uiso 0.5 1 calc GR . P C 1
H8BB H 0.650826 0.691582 0.702712 0.052 Uiso 0.5 1 calc GR . P C 1
H8BC H 0.665824 0.756986 0.618856 0.052 Uiso 0.5 1 calc GR . P C 1
C7A C 0.8335(10) 0.5914(12) 0.7382(8) 0.0348(13) Uani 0.5 1 d . . P C 2
H7AA H 0.842095 0.505973 0.740997 0.052 Uiso 0.5 1 calc GR . P C 2
H7AB H 0.822865 0.617943 0.793035 0.052 Uiso 0.5 1 calc GR . P C 2
H7AC H 0.890594 0.629279 0.736932 0.052 Uiso 0.5 1 calc GR . P C 2
C6A C 0.7453(10) 0.6247(12) 0.6482(9) 0.0348(13) Uani 0.5 1 d D . P C 2
C9A C 0.6656(10) 0.5606(12) 0.6446(9) 0.0348(13) Uani 0.5 1 d D . P C 2
H9AA H 0.619281 0.556715 0.580212 0.052 Uiso 0.5 1 calc GR . P C 2
H9AB H 0.636609 0.599197 0.683083 0.052 Uiso 0.5 1 calc GR . P C 2
H9AC H 0.685225 0.480906 0.667800 0.052 Uiso 0.5 1 calc GR . P C 2
C8A C 0.7253(11) 0.7484(13) 0.6580(9) 0.0348(13) Uani 0.5 1 d . . P C 2
H8AA H 0.781555 0.795634 0.665672 0.052 Uiso 0.5 1 calc GR . P C 2
H8AB H 0.709447 0.758175 0.712615 0.052 Uiso 0.5 1 calc GR . P C 2
H8AC H 0.671577 0.774279 0.602439 0.052 Uiso 0.5 1 calc GR . P C 2
C16A C 0.5373(9) 0.1859(11) 0.4304(11) 0.0352(11) Uani 0.5 1 d D . P B 2
H16D H 0.552426 0.248110 0.477285 0.053 Uiso 0.5 1 calc GR . P B 2
H16E H 0.488108 0.134595 0.435684 0.053 Uiso 0.5 1 calc GR . P B 2
H16F H 0.514035 0.221164 0.368382 0.053 Uiso 0.5 1 calc GR . P B 2
C18B C 0.5827(10) 0.0109(13) 0.3684(13) 0.0352(11) Uani 0.5 1 d . . P B 2
H18D H 0.555911 0.045733 0.306239 0.053 Uiso 0.5 1 calc GR . P B 2
H18E H 0.532583 -0.031250 0.380367 0.053 Uiso 0.5 1 calc GR . P B 2
H18F H 0.633484 -0.044064 0.372228 0.053 Uiso 0.5 1 calc GR . P B 2
C17A C 0.6811(10) 0.0628(14) 0.5339(10) 0.0352(11) Uani 0.5 1 d D . P B 2
H17D H 0.729977 0.011676 0.527607 0.053 Uiso 0.5 1 calc GR . P B 2
H17E H 0.639430 0.016368 0.555143 0.053 Uiso 0.5 1 calc GR . P B 2
H17F H 0.711724 0.124803 0.579095 0.053 Uiso 0.5 1 calc GR . P B 2
C21A C 0.8363(11) 0.2423(13) 0.3320(13) 0.0446(13) Uani 0.5 1 d . . P A 2
H21D H 0.795257 0.293300 0.282023 0.067 Uiso 0.5 1 calc GR . P A 2
H21E H 0.882338 0.202868 0.312288 0.067 Uiso 0.5 1 calc GR . P A 2
H21F H 0.870229 0.289556 0.387476 0.067 Uiso 0.5 1 calc GR . P A 2
C22B C 0.7192(12) 0.0452(13) 0.2897(14) 0.0446(13) Uani 0.5 1 d . . P A 1
H22D H 0.710650 -0.018761 0.327688 0.067 Uiso 0.5 1 calc GR . P A 1
H22E H 0.755650 0.016630 0.254394 0.067 Uiso 0.5 1 calc GR . P A 1
H22F H 0.656830 0.073061 0.246747 0.067 Uiso 0.5 1 calc GR . P A 1
C20A C 0.8478(11) 0.0676(13) 0.4291(13) 0.0446(13) Uani 0.5 1 d . . P A 2
H20D H 0.877039 0.110442 0.487768 0.067 Uiso 0.5 1 calc GR . P A 2
H20E H 0.897206 0.043209 0.407428 0.067 Uiso 0.5 1 calc GR . P A 2
H20F H 0.814813 -0.001894 0.438638 0.067 Uiso 0.5 1 calc GR . P A 2
H1A H 0.863(6) 0.212(8) 0.598(6) 0.067 Uiso 1 1 d R . . . .
H1B H 0.895(6) 0.353(7) 0.660(6) 0.067 Uiso 1 1 d R . . . .
H1C H 0.767(6) 0.323(7) 0.580(6) 0.067 Uiso 1 1 d R . . . .
H1D H 0.853(6) 0.350(7) 0.528(6) 0.067 Uiso 1 1 d R . . . .
C12A C 0.9390(9) 0.6096(12) 0.6706(9) 0.0343(13) Uani 0.5 1 d . . P C 1
H12A H 0.918838 0.636018 0.719707 0.051 Uiso 0.5 1 calc GR . P C 1
H12B H 1.001117 0.643931 0.680477 0.051 Uiso 0.5 1 calc GR . P C 1
H12C H 0.944031 0.523746 0.672079 0.051 Uiso 0.5 1 calc GR . P C 1
C10 C 0.8669(11) 0.6480(12) 0.5775(11) 0.0343(13) Uani 0.5 1 d . . P C 1
C13A C 0.8537(11) 0.7821(12) 0.5809(11) 0.0343(13) Uani 0.5 1 d . . P C 1
H13A H 0.813844 0.810799 0.518799 0.051 Uiso 0.5 1 calc GR . P C 1
H13B H 0.915914 0.820772 0.602342 0.051 Uiso 0.5 1 calc GR . P C 1
H13C H 0.822830 0.799963 0.623916 0.051 Uiso 0.5 1 calc GR . P C 1
C11A C 0.9118(10) 0.6155(12) 0.5032(10) 0.0343(13) Uani 0.5 1 d . . P C 1
H11A H 0.907640 0.530538 0.492574 0.051 Uiso 0.5 1 calc GR . P C 1
H11B H 0.978587 0.639944 0.527020 0.051 Uiso 0.5 1 calc GR . P C 1
H11C H 0.876434 0.656225 0.444594 0.051 Uiso 0.5 1 calc GR . P C 1
C11B C 0.8643(10) 0.6192(11) 0.4385(9) 0.0343(13) Uani 0.5 1 d . . P C 2
H11D H 0.862390 0.533589 0.431840 0.051 Uiso 0.5 1 calc GR . P C 2
H11E H 0.919134 0.650288 0.427980 0.051 Uiso 0.5 1 calc GR . P C 2
H11F H 0.805658 0.653068 0.392987 0.051 Uiso 0.5 1 calc GR . P C 2
C12B C 0.9624(9) 0.6000(11) 0.6039(9) 0.0343(13) Uani 0.5 1 d . . P C 2
H12D H 0.962972 0.608905 0.666484 0.051 Uiso 0.5 1 calc GR . P C 2
H12E H 1.017257 0.641005 0.600256 0.051 Uiso 0.5 1 calc GR . P C 2
H12F H 0.965783 0.516418 0.590564 0.051 Uiso 0.5 1 calc GR . P C 2
C3BA C 0.8731(11) 0.6509(12) 0.5349(11) 0.0343(13) Uani 0.5 1 d . . P C 2
C13B C 0.8766(11) 0.7845(12) 0.5487(11) 0.0343(13) Uani 0.5 1 d . . P C 2
H13D H 0.841508 0.823016 0.489109 0.051 Uiso 0.5 1 calc GR . P C 2
H13E H 0.943005 0.810843 0.573192 0.051 Uiso 0.5 1 calc GR . P C 2
H13F H 0.847691 0.804893 0.592779 0.051 Uiso 0.5 1 calc GR . P C 2
C14A C 0.602(2) 0.280(2) 0.2799(14) 0.024(4) Uani 0.5 1 d . . P D 2
H14A H 0.631181 0.280391 0.233599 0.029 Uiso 0.5 1 calc R . P D 2
H14B H 0.543107 0.232032 0.255986 0.029 Uiso 0.5 1 calc R . P D 2
C14B C 0.5849(19) 0.270(2) 0.3048(14) 0.024(4) Uani 0.5 1 d . . P D 1
H14C H 0.584634 0.239062 0.245593 0.029 Uiso 0.5 1 calc R . P D 1
H14D H 0.528096 0.239066 0.313113 0.029 Uiso 0.5 1 calc R . P D 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 P2 2.2630(17) . ?
Co1 P1 2.2650(17) . ?
Co1 N1 1.876(5) . ?
Co1 B1 2.141(8) . ?
P2 C15 1.883(6) . ?
P2 C19 1.879(7) . ?
P2 C14A 1.93(3) . ?
P2 C14B 1.78(3) . ?
P1 C5 1.854(5) . ?
P1 C6B 1.837(12) . ?
P1 C6A 1.844(12) . ?
P1 C10 1.771(14) . ?
P1 C3BA 2.022(15) . ?
N1 C4 1.376(7) . ?
N1 C1 1.371(7) . ?
C4 C3 1.368(8) . ?
C4 C14A 1.49(3) . ?
C4 C14B 1.51(3) . ?
C1 C2 1.365(8) . ?
C1 C5 1.463(8) . ?
C15 C16B 1.615(14) . ?
C15 C17B 1.612(14) . ?
C15 C18A 1.445(16) . ?
C15 C16A 1.516(12) . ?
C15 C18B 1.636(16) . ?
C15 C17A 1.432(14) . ?
C2 C3 1.415(8) . ?
C19 C21B 1.525(13) . ?
C19 C22A 1.508(19) . ?
C19 C20B 1.499(19) . ?
C19 C21A 1.547(15) . ?
C19 C22B 1.575(18) . ?
C19 C20A 1.566(19) . ?
C9B C6B 1.56(2) . ?
C6B C7B 1.576(18) . ?
C6B C8B 1.553(19) . ?
C7A C6A 1.569(18) . ?
C6A C9A 1.400(15) . ?
C6A C8A 1.462(19) . ?
C12A C10 1.509(19) . ?
C10 C13A 1.545(19) . ?
C10 C11A 1.60(2) . ?
C11B C3BA 1.50(2) . ?
C12B C3BA 1.49(2) . ?
C3BA C13B 1.535(19) . ?

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 167.37(6) . . ?
N1 Co1 P2 83.74(15) . . ?
N1 Co1 P1 83.79(15) . . ?
N1 Co1 B1 179.7(3) . . ?
B1 Co1 P2 96.4(2) . . ?
B1 Co1 P1 96.1(2) . . ?
C15 P2 Co1 114.7(2) . . ?
C15 P2 C14A 109.3(7) . . ?
C19 P2 Co1 117.8(2) . . ?
C19 P2 C15 113.0(3) . . ?
C19 P2 C14A 97.2(7) . . ?
C14A P2 Co1 102.4(8) . . ?
C14B P2 Co1 101.7(9) . . ?
C14B P2 C15 95.2(6) . . ?
C14B P2 C19 111.4(7) . . ?
C5 P1 Co1 101.97(19) . . ?
C5 P1 C3BA 96.6(5) . . ?
C6B P1 Co1 107.8(5) . . ?
C6B P1 C5 99.7(5) . . ?
C6A P1 Co1 128.7(4) . . ?
C6A P1 C5 105.8(5) . . ?
C6A P1 C3BA 107.4(7) . . ?
C10 P1 Co1 122.2(5) . . ?
C10 P1 C5 108.4(5) . . ?
C10 P1 C6B 113.8(7) . . ?
C3BA P1 Co1 111.2(5) . . ?
C4 N1 Co1 126.5(4) . . ?
C1 N1 Co1 126.3(4) . . ?
C1 N1 C4 107.1(5) . . ?
N1 C4 C14A 120.4(11) . . ?
N1 C4 C14B 115.3(10) . . ?
C3 C4 N1 109.8(5) . . ?
C3 C4 C14A 128.8(11) . . ?
C3 C4 C14B 133.1(11) . . ?
N1 C1 C5 119.4(5) . . ?
C2 C1 N1 109.3(5) . . ?
C2 C1 C5 131.3(5) . . ?
C16B C15 P2 108.5(6) . . ?
C17B C15 P2 107.4(6) . . ?
C17B C15 C16B 101.9(9) . . ?
C18A C15 P2 121.7(8) . . ?
C18A C15 C16B 108.1(8) . . ?
C18A C15 C17B 107.6(10) . . ?
C16A C15 P2 98.8(6) . . ?
C16A C15 C18B 101.0(8) . . ?
C18B C15 P2 107.4(7) . . ?
C17A C15 P2 116.7(7) . . ?
C17A C15 C16A 121.8(9) . . ?
C17A C15 C18B 109.3(10) . . ?
C1 C2 C3 107.5(5) . . ?
C1 C5 P1 108.2(4) . . ?
C4 C3 C2 106.3(5) . . ?
C21B C19 P2 97.5(6) . . ?
C21B C19 C22B 109.9(11) . . ?
C22A C19 P2 120.9(7) . . ?
C22A C19 C21A 105.9(10) . . ?
C22A C19 C20A 100.5(10) . . ?
C20B C19 P2 112.3(8) . . ?
C20B C19 C21B 112.6(10) . . ?
C20B C19 C22B 115.9(10) . . ?
C21A C19 P2 110.4(7) . . ?
C21A C19 C20A 104.8(10) . . ?
C22B C19 P2 106.9(6) . . ?
C20A C19 P2 112.8(7) . . ?
C9B C6B P1 110.6(9) . . ?
C9B C6B C7B 104.8(12) . . ?
C7B C6B P1 115.5(10) . . ?
C8B C6B P1 118.5(11) . . ?
C8B C6B C9B 103.3(11) . . ?
C8B C6B C7B 102.7(10) . . ?
C7A C6A P1 112.7(9) . . ?
C9A C6A P1 100.5(10) . . ?
C9A C6A C7A 109.8(11) . . ?
C9A C6A C8A 107.1(12) . . ?
C8A C6A P1 120.0(10) . . ?
C8A C6A C7A 106.3(12) . . ?
C12A C10 P1 114.4(10) . . ?
C12A C10 C13A 108.0(12) . . ?
C12A C10 C11A 106.0(12) . . ?
C13A C10 P1 111.6(11) . . ?
C13A C10 C11A 110.6(12) . . ?
C11A C10 P1 106.1(9) . . ?
C11B C3BA P1 101.9(9) . . ?
C11B C3BA C13B 111.3(12) . . ?
C12B C3BA P1 111.5(9) . . ?
C12B C3BA C11B 109.4(14) . . ?
C12B C3BA C13B 108.2(12) . . ?
C13B C3BA P1 114.3(11) . . ?
C4 C14A P2 103.6(13) . . ?
C4 C14B P2 110.5(15) . . ?

_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 1.679
_oxdiff_exptl_absorpt_empirical_full_min 0.720
####################################################################### 
# 
# 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_cd1601a
_database_code_depnum_ccdc_archive 'CCDC 1585820'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H42 Co N2 O P2'
_chemical_formula_sum            'C22 H42 Co N2 O P2'
_chemical_formula_weight         471.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co1 N2 P2 O1 C26 H20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.7482(3)
_cell_length_b                   14.9473(8)
_cell_length_c                   10.7812(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.987(4)
_cell_angle_gamma                90
_cell_volume                     1236.51(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    98
_cell_measurement_theta_max      27.9850
_cell_measurement_theta_min      3.0700
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28e (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 black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             506
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13323
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.344
_diffrn_ambient_temperature      98
_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    -99.00  15.00   1.00   35.00    --   -9.70 -38.00 -60.00  114
  2  ω    -99.00  23.00   1.00   35.00    --   -9.70 -72.00 -30.00  122
  3  ω    -34.00  80.00   1.00   35.00    --   -9.70  38.00 -90.00  114
  4  ω    -34.00   6.00   1.00   35.00    --   -9.70  38.00  60.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0005697000
_diffrn_orient_matrix_UB_12      -0.0334772000
_diffrn_orient_matrix_UB_13      0.0465352000
_diffrn_orient_matrix_UB_21      0.0411229000
_diffrn_orient_matrix_UB_22      0.0300007000
_diffrn_orient_matrix_UB_23      0.0457899000
_diffrn_orient_matrix_UB_31      -0.0828241000
_diffrn_orient_matrix_UB_32      0.0152111000
_diffrn_orient_matrix_UB_33      0.0121353000
_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         0.888
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                4478
_reflns_number_total             4528
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (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         0.910
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.094
_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)+(0.0290P)²+1.0290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0785
_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), C00I(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C9(H9A,H9B,
 H9C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C8(H8A,
 H8B,H8C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C12(H12A,
 H12B,H12C)
;
_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 0.74962(7) 0.51237(4) 0.30854(5) 0.01314(15) Uani 1 1 d . . . . .
P2 P 0.59325(13) 0.55046(7) 0.12381(10) 0.0102(2) Uani 1 1 d . . . . .
P1 P 0.84201(14) 0.41560(7) 0.46365(10) 0.0131(2) Uani 1 1 d . . . . .
N1 N 0.8446(4) 0.4222(2) 0.2079(3) 0.0112(7) Uani 1 1 d . . . . .
C1 C 0.9428(5) 0.3494(3) 0.2543(4) 0.0138(9) Uani 1 1 d . . . . .
C18 C 0.6357(5) 0.6656(3) 0.0644(4) 0.0139(9) Uani 1 1 d . . . . .
C20 C 0.8340(6) 0.6781(3) 0.0861(5) 0.0236(11) Uani 1 1 d . . . . .
H20A H 0.876039 0.674922 0.176065 0.035 Uiso 1 1 calc GR . . . .
H20B H 0.863657 0.736529 0.053747 0.035 Uiso 1 1 calc GR . . . .
H20C H 0.889199 0.630737 0.042497 0.035 Uiso 1 1 calc GR . . . .
C2 C 0.9566(5) 0.2899(3) 0.1594(4) 0.0151(9) Uani 1 1 d . . . . .
H2 H 1.016644 0.234346 0.166157 0.018 Uiso 1 1 calc R . . . .
C3 C 0.8636(5) 0.3278(3) 0.0489(4) 0.0140(9) Uani 1 1 d . . . . .
H3 H 0.850177 0.302411 -0.032695 0.017 Uiso 1 1 calc R . . . .
C5 C 1.0016(6) 0.3480(3) 0.3919(4) 0.0172(9) Uani 1 1 d . . . . .
H5A H 1.119757 0.374077 0.411210 0.021 Uiso 1 1 calc R . . . .
H5B H 1.004457 0.285918 0.423980 0.021 Uiso 1 1 calc R . . . .
C14 C 0.3539(5) 0.5239(3) 0.1059(4) 0.0149(9) Uani 1 1 d . . . . .
C17 C 0.2679(5) 0.5714(3) 0.2078(4) 0.0212(10) Uani 1 1 d . . . . .
H17A H 0.339332 0.562736 0.289354 0.032 Uiso 1 1 calc GR . . . .
H17B H 0.151569 0.546194 0.210188 0.032 Uiso 1 1 calc GR . . . .
H17C H 0.257746 0.635452 0.189022 0.032 Uiso 1 1 calc GR . . . .
C19 C 0.5541(6) 0.7362(3) 0.1417(4) 0.0197(10) Uani 1 1 d . . . . .
H19A H 0.427101 0.735405 0.119223 0.029 Uiso 1 1 calc GR . . . .
H19B H 0.598878 0.795477 0.124079 0.029 Uiso 1 1 calc GR . . . .
H19C H 0.584114 0.722738 0.231016 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.8470(7) 0.5115(5) 0.6873(4) 0.0389(12) Uani 1 1 d . . . . .
H9A H 0.916137 0.543158 0.756697 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.769805 0.468446 0.720679 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.776866 0.554624 0.633446 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.7970(5) 0.4078(3) 0.0824(4) 0.0133(9) Uani 1 1 d . . . . .
C21 C 0.5716(7) 0.6790(3) -0.0762(4) 0.0247(11) Uani 1 1 d . . . . .
H21A H 0.597634 0.625339 -0.122505 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.630971 0.730663 -0.107010 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.445559 0.689492 -0.088614 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.3435(6) 0.4233(3) 0.1292(5) 0.0277(11) Uani 1 1 d . . . . .
H16A H 0.406154 0.391124 0.069991 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.221210 0.404446 0.117607 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.396648 0.409744 0.215061 0.042 Uiso 1 1 calc GR . . . .
C00I C 0.6834(5) 0.4760(3) 0.0098(4) 0.0151(9) Uani 1 1 d . . . . .
H00A H 0.587366 0.446043 -0.044931 0.018 Uiso 1 1 calc R . . . .
H00B H 0.752146 0.511427 -0.043443 0.018 Uiso 1 1 calc R . . . .
C15 C 0.2539(6) 0.5453(4) -0.0225(4) 0.0251(11) Uani 1 1 d . . . . .
H15A H 0.246721 0.610278 -0.033848 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.136079 0.520271 -0.028737 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.314578 0.518959 -0.087669 0.038 Uiso 1 1 calc GR . . . .
C8 C 1.1008(6) 0.5281(4) 0.5724(5) 0.0337(13) Uani 1 1 d . . . . .
H8A H 1.039237 0.576427 0.523156 0.051 Uiso 1 1 calc GR . . . .
H8B H 1.178349 0.497422 0.521762 0.051 Uiso 1 1 calc GR . . . .
H8C H 1.169585 0.553160 0.647469 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.6721(6) 0.3318(3) 0.4969(5) 0.0227(10) Uani 1 1 d . . . . .
C6 C 0.9689(6) 0.4617(3) 0.6107(4) 0.0251(11) Uani 1 1 d . . . . .
C11 C 0.6246(7) 0.2766(3) 0.3770(5) 0.0295(12) Uani 1 1 d . . . . .
H11A H 0.600198 0.316989 0.305000 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.521171 0.240370 0.384206 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.722243 0.237336 0.365077 0.044 Uiso 1 1 calc GR . . . .
C7 C 1.0735(8) 0.3894(4) 0.6909(5) 0.0422(15) Uani 1 1 d . . . . .
H7A H 1.158494 0.418137 0.754288 0.063 Uiso 1 1 calc GR . . . .
H7B H 1.134764 0.351493 0.636978 0.063 Uiso 1 1 calc GR . . . .
H7C H 0.993773 0.352587 0.732271 0.063 Uiso 1 1 calc GR . . . .
O1 O 0.7814(10) 0.6758(3) 0.4330(5) 0.095(2) Uani 1 1 d . . . . .
C13 C 0.5094(7) 0.3807(4) 0.5275(5) 0.0356(13) Uani 1 1 d . . . . .
H13A H 0.540159 0.417710 0.602262 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.421038 0.336733 0.543016 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.463004 0.418790 0.456658 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.7349(7) 0.2661(4) 0.6039(5) 0.0368(14) Uani 1 1 d . . . . .
H12A H 0.847445 0.240595 0.590671 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.649304 0.217894 0.604898 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.747782 0.297924 0.684087 0.055 Uiso 1 1 calc GR . . . .
N2 N 0.8076(9) 0.6119(3) 0.3717(5) 0.066(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P2 2.2557(12) . ?
Co1 P1 2.2512(12) . ?
Co1 N1 1.939(3) . ?
Co1 N2 1.671(5) . ?
P2 C18 1.881(4) . ?
P2 C14 1.880(4) . ?
P2 C00I 1.864(4) . ?
P1 C5 1.848(4) . ?
P1 C10 1.886(5) . ?
P1 C6 1.877(5) . ?
N1 C1 1.380(5) . ?
N1 C4 1.369(5) . ?
C1 C2 1.371(6) . ?
C1 C5 1.490(6) . ?
C18 C20 1.534(6) . ?
C18 C19 1.534(6) . ?
C18 C21 1.541(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.421(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C14 C17 1.535(6) . ?
C14 C16 1.529(7) . ?
C14 C15 1.524(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C6 1.531(7) . ?
C4 C00I 1.494(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C6 1.522(7) . ?
C10 C11 1.535(7) . ?
C10 C13 1.532(7) . ?
C10 C12 1.542(7) . ?
C6 C7 1.542(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O1 N2 1.195(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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 153.43(5) . . ?
N1 Co1 P2 83.14(10) . . ?
N1 Co1 P1 82.11(11) . . ?
N2 Co1 P2 102.48(17) . . ?
N2 Co1 P1 103.27(17) . . ?
N2 Co1 N1 138.2(3) . . ?
C18 P2 Co1 115.71(14) . . ?
C14 P2 Co1 116.00(14) . . ?
C14 P2 C18 112.00(19) . . ?
C00I P2 Co1 103.10(13) . . ?
C00I P2 C18 102.87(19) . . ?
C00I P2 C14 105.13(19) . . ?
C5 P1 Co1 101.68(14) . . ?
C5 P1 C10 104.0(2) . . ?
C5 P1 C6 104.6(2) . . ?
C10 P1 Co1 114.15(15) . . ?
C6 P1 Co1 117.82(17) . . ?
C6 P1 C10 112.4(2) . . ?
C1 N1 Co1 125.3(3) . . ?
C4 N1 Co1 126.2(3) . . ?
C4 N1 C1 107.1(4) . . ?
N1 C1 C5 116.7(4) . . ?
C2 C1 N1 109.7(4) . . ?
C2 C1 C5 133.5(4) . . ?
C20 C18 P2 106.2(3) . . ?
C20 C18 C19 108.3(4) . . ?
C20 C18 C21 108.3(4) . . ?
C19 C18 P2 109.8(3) . . ?
C19 C18 C21 110.1(4) . . ?
C21 C18 P2 114.0(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C2 H2 126.7 . . ?
C1 C2 C3 106.5(4) . . ?
C3 C2 H2 126.7 . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.0(4) . . ?
C4 C3 H3 126.5 . . ?
P1 C5 H5A 110.5 . . ?
P1 C5 H5B 110.5 . . ?
C1 C5 P1 106.2(3) . . ?
C1 C5 H5A 110.5 . . ?
C1 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C17 C14 P2 110.5(3) . . ?
C16 C14 P2 105.3(3) . . ?
C16 C14 C17 107.4(4) . . ?
C15 C14 P2 114.8(3) . . ?
C15 C14 C17 109.7(4) . . ?
C15 C14 C16 108.9(4) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
N1 C4 C3 109.7(4) . . ?
N1 C4 C00I 118.0(4) . . ?
C3 C4 C00I 132.3(4) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C00I H00A 110.1 . . ?
P2 C00I H00B 110.1 . . ?
C4 C00I P2 108.0(3) . . ?
C4 C00I H00A 110.1 . . ?
C4 C00I H00B 110.1 . . ?
H00A C00I H00B 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
C11 C10 P1 106.8(3) . . ?
C11 C10 C12 107.5(4) . . ?
C13 C10 P1 110.0(3) . . ?
C13 C10 C11 109.2(4) . . ?
C13 C10 C12 109.0(4) . . ?
C12 C10 P1 114.2(3) . . ?
C9 C6 P1 110.1(3) . . ?
C9 C6 C7 110.7(4) . . ?
C8 C6 P1 107.6(3) . . ?
C8 C6 C9 108.5(5) . . ?
C8 C6 C7 106.8(4) . . ?
C7 C6 P1 112.9(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 . . ?
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 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 . . ?
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 . . ?
O1 N2 Co1 151.7(8) . . ?

_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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.794
####################################################################### 
# 
# 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_1609
_database_code_depnum_ccdc_archive 'CCDC 1585819'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_audit_creation_date             2017-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H43 Co N O2 P2'
_chemical_formula_sum            'C23 H43 Co N O2 P2'
_chemical_formula_weight         486.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         Co1N2P2C40H20
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6498(4)
_cell_length_b                   15.2862(5)
_cell_length_c                   15.6734(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.796(4)
_cell_angle_gamma                90
_cell_volume                     2527.97(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10345
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9770
_cell_measurement_theta_min      2.6180
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51235
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  80.00   1.00   50.00    --   -9.70  10.00-176.00  152
  2  ω    -85.00  26.00   1.00   50.00    --    4.20 -38.00 -60.00  111
  3  ω    -99.00  20.00   1.00   50.00    --   -9.70 -57.00 -60.00  119
  4  ω    -99.00  15.00   1.00   50.00    --   -9.70 -38.00-150.00  114
  5  ω    -42.00  80.00   1.00   50.00    --   -9.70  72.00   0.00  122
  6  ω    -99.00  20.00   1.00   50.00    --   -9.70 -57.00  60.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0489805000
_diffrn_orient_matrix_UB_12      -0.0009148000
_diffrn_orient_matrix_UB_13      -0.0354619000
_diffrn_orient_matrix_UB_21      0.0454784000
_diffrn_orient_matrix_UB_22      0.0062712000
_diffrn_orient_matrix_UB_23      -0.0285671000
_diffrn_orient_matrix_UB_31      0.0071064000
_diffrn_orient_matrix_UB_32      -0.0459982000
_diffrn_orient_matrix_UB_33      -0.0032011000
_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         0.889
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                8615
_reflns_number_total             8784
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (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         0.484
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 3492 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8784
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.094
_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)+(0.0270P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0944
_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), C28(H28A,H28B), C37(H37A,H37B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C2(H2), C26(H26), C46(H46), C3(H3)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C41(H41A,H41B,
 H41C), C40(H40A,H40B,H40C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C34(H34A,
 H34B,H34C), C43(H43A,H43B,H43C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C18(H18A,
 H18B,H18C), C44(H44A,H44B,H44C), C16(H16A,H16B,H16C), C35(H35A,H35B,H35C),
 C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C17(H17A,H17B,
 H17C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.18734(6) 0.49712(4) 0.13378(5) 0.00981(19) Uani 1 1 d . . . . .
Co2 Co 1.19265(6) 0.51992(4) 0.62127(5) 0.0113(2) Uani 1 1 d . . . . .
P1 P 0.03233(13) 0.41320(9) 0.06318(9) 0.0118(3) Uani 1 1 d . . . . .
P2 P 0.37152(13) 0.54980(9) 0.20525(9) 0.0115(3) Uani 1 1 d . . . . .
P4 P 1.38389(13) 0.56134(10) 0.69151(9) 0.0122(3) Uani 1 1 d . . . . .
P3 P 1.02247(14) 0.44044(10) 0.56051(10) 0.0161(4) Uani 1 1 d . . . . .
O1 O 0.0754(4) 0.5620(3) 0.1951(3) 0.0187(9) Uani 1 1 d . . . . .
O3 O 1.0929(4) 0.6058(3) 0.6758(3) 0.0251(10) Uani 1 1 d . . . . .
N1 N 0.2933(4) 0.4224(3) 0.0815(3) 0.0160(11) Uani 1 1 d . . . . .
N2 N 1.2868(4) 0.4299(3) 0.5792(3) 0.0139(10) Uani 1 1 d . . . . .
O2 O 0.0514(5) 0.6815(3) 0.1135(3) 0.0392(12) Uani 1 1 d . . . . .
O4 O 1.1035(4) 0.6748(3) 0.5538(3) 0.0411(13) Uani 1 1 d . . . . .
C12 C -0.2012(5) 0.5005(4) 0.0527(4) 0.0262(14) Uani 1 1 d . . . . .
H12A H -0.243516 0.453339 0.077503 0.039 Uiso 1 1 calc GR . . . .
H12B H -0.262527 0.536242 0.018280 0.039 Uiso 1 1 calc GR . . . .
H12C H -0.156136 0.535312 0.097897 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.1178(5) 0.3541(4) -0.0146(4) 0.0169(13) Uani 1 1 d . . . . .
H5A H 0.088334 0.294117 -0.021386 0.020 Uiso 1 1 calc R . . . .
H5B H 0.105139 0.382606 -0.070356 0.020 Uiso 1 1 calc R . . . .
C23 C 0.0316(5) 0.6354(4) 0.1737(4) 0.0251(15) Uani 1 1 d . . . . .
H23 H -0.024294 0.658398 0.208540 0.030 Uiso 1 1 calc R . . . .
C27 C 1.4165(5) 0.4178(4) 0.5974(4) 0.0159(12) Uani 1 1 d . . . . .
C25 C 1.3339(6) 0.2961(4) 0.5344(4) 0.0210(13) Uani 1 1 d . . . . .
H25 H 1.325964 0.240133 0.510934 0.025 Uiso 1 1 calc R . . . .
C2 C 0.3552(6) 0.3059(4) 0.0113(4) 0.0206(13) Uani 1 1 d . . . . .
H2 H 0.353796 0.257064 -0.024268 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4219(5) 0.4118(4) 0.1050(4) 0.0157(12) Uani 1 1 d . . . . .
C26 C 1.4479(5) 0.3372(4) 0.5708(4) 0.0193(13) Uani 1 1 d . . . . .
H26 H 1.528900 0.313428 0.575632 0.023 Uiso 1 1 calc R . . . .
C1 C 0.2539(5) 0.3569(4) 0.0232(3) 0.0159(12) Uani 1 1 d . . . . .
C6 C -0.0137(5) 0.3259(4) 0.1377(4) 0.0162(12) Uani 1 1 d . . . . .
C46 C 1.0678(6) 0.6680(4) 0.6246(4) 0.0252(15) Uani 1 1 d . . . . .
H46 H 1.017886 0.712911 0.641761 0.030 Uiso 1 1 calc R . . . .
C13 C -0.1763(6) 0.3985(4) -0.0696(4) 0.0242(14) Uani 1 1 d . . . . .
H13A H -0.116067 0.370332 -0.100896 0.036 Uiso 1 1 calc GR . . . .
H13B H -0.237223 0.429616 -0.109102 0.036 Uiso 1 1 calc GR . . . .
H13C H -0.218950 0.355152 -0.039753 0.036 Uiso 1 1 calc GR . . . .
C24 C 1.2379(5) 0.3541(4) 0.5402(4) 0.0174(13) Uani 1 1 d . . . . .
C20 C 0.5692(5) 0.6776(4) 0.2034(4) 0.0254(15) Uani 1 1 d . . . . .
H20A H 0.584488 0.679874 0.265187 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.592555 0.732499 0.180253 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.618880 0.631568 0.183217 0.038 Uiso 1 1 calc GR . . . .
C41 C 1.4147(6) 0.6967(4) 0.5833(4) 0.0282(16) Uani 1 1 d . . . . .
H41A H 1.456910 0.655883 0.550379 0.042 Uiso 1 1 calc GR . . . .
H41B H 1.443024 0.754972 0.573127 0.042 Uiso 1 1 calc GR . . . .
H41C H 1.324814 0.692982 0.566256 0.042 Uiso 1 1 calc GR . . . .
C28 C 1.0995(5) 0.3508(4) 0.5086(4) 0.0226(14) Uani 1 1 d . . . . .
H28A H 1.064636 0.294963 0.523038 0.027 Uiso 1 1 calc R . . . .
H28B H 1.085132 0.357671 0.446485 0.027 Uiso 1 1 calc R . . . .
C3 C 0.4631(5) 0.3410(4) 0.0630(4) 0.0190(13) Uani 1 1 d . . . . .
H3 H 0.545679 0.320065 0.067538 0.023 Uiso 1 1 calc R . . . .
C19 C 0.4284(5) 0.6600(4) 0.1742(4) 0.0169(13) Uani 1 1 d . . . . .
C40 C 1.5896(6) 0.6842(4) 0.7054(5) 0.0314(16) Uani 1 1 d . . . . .
H40A H 1.609492 0.679436 0.766814 0.047 Uiso 1 1 calc GR . . . .
H40B H 1.616776 0.740232 0.687084 0.047 Uiso 1 1 calc GR . . . .
H40C H 1.632372 0.638773 0.678401 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.9050(5) 0.4863(5) 0.4712(4) 0.0247(14) Uani 1 1 d . . . . .
C15 C 0.3846(5) 0.5332(4) 0.3249(3) 0.0166(12) Uani 1 1 d . . . . .
C8 C -0.1143(6) 0.2619(4) 0.0958(4) 0.0277(15) Uani 1 1 d . . . . .
H8A H -0.194032 0.291715 0.083182 0.041 Uiso 1 1 calc GR . . . .
H8B H -0.122809 0.214351 0.134604 0.041 Uiso 1 1 calc GR . . . .
H8C H -0.089214 0.239598 0.043433 0.041 Uiso 1 1 calc GR . . . .
C11 C -0.0546(6) 0.5384(4) -0.0521(4) 0.0280(15) Uani 1 1 d . . . . .
H11A H -0.013787 0.579748 -0.011346 0.042 Uiso 1 1 calc GR . . . .
H11B H -0.122818 0.566647 -0.088129 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.005656 0.516336 -0.087065 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.9846(6) 0.5315(5) 0.4105(4) 0.0333(16) Uani 1 1 d . . . . .
H34A H 1.028456 0.580300 0.439459 0.050 Uiso 1 1 calc GR . . . .
H34B H 0.930473 0.551935 0.360514 0.050 Uiso 1 1 calc GR . . . .
H34C H 1.045163 0.490869 0.393353 0.050 Uiso 1 1 calc GR . . . .
C38 C 1.4457(5) 0.6750(4) 0.6796(4) 0.0221(14) Uani 1 1 d . . . . .
C10 C -0.1068(5) 0.4630(4) -0.0042(4) 0.0186(13) Uani 1 1 d . . . . .
C43 C 1.3950(7) 0.4249(4) 0.8050(4) 0.0310(16) Uani 1 1 d . . . . .
H43A H 1.317658 0.406594 0.770942 0.047 Uiso 1 1 calc GR . . . .
H43B H 1.397539 0.402918 0.862563 0.047 Uiso 1 1 calc GR . . . .
H43C H 1.465953 0.402342 0.780084 0.047 Uiso 1 1 calc GR . . . .
C7 C -0.0597(6) 0.3689(4) 0.2149(4) 0.0266(15) Uani 1 1 d . . . . .
H7A H 0.005505 0.406374 0.243056 0.040 Uiso 1 1 calc GR . . . .
H7B H -0.079708 0.324697 0.254382 0.040 Uiso 1 1 calc GR . . . .
H7C H -0.134104 0.402977 0.196129 0.040 Uiso 1 1 calc GR . . . .
C42 C 1.4011(5) 0.5245(4) 0.8070(4) 0.0203(13) Uani 1 1 d . . . . .
C9 C 0.1066(6) 0.2736(4) 0.1692(4) 0.0241(14) Uani 1 1 d . . . . .
H9A H 0.136318 0.245124 0.121116 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.087917 0.230475 0.210135 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.170966 0.312524 0.195997 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.5179(6) 0.5432(5) 0.3730(4) 0.0302(16) Uani 1 1 d . . . . .
H18A H 0.575965 0.509251 0.344715 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.519636 0.522990 0.431102 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.542320 0.603683 0.373380 0.045 Uiso 1 1 calc GR . . . .
C44 C 1.5255(6) 0.5515(5) 0.8610(4) 0.0339(16) Uani 1 1 d . . . . .
H44A H 1.595357 0.534884 0.831686 0.051 Uiso 1 1 calc GR . . . .
H44B H 1.532993 0.522858 0.915960 0.051 Uiso 1 1 calc GR . . . .
H44C H 1.526368 0.613758 0.869256 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.2955(6) 0.5944(5) 0.3649(4) 0.0308(16) Uani 1 1 d . . . . .
H16A H 0.326519 0.653282 0.363912 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.291524 0.577091 0.423357 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.212339 0.591234 0.332558 0.046 Uiso 1 1 calc GR . . . .
C35 C 0.8186(6) 0.5539(5) 0.5041(5) 0.0364(17) Uani 1 1 d . . . . .
H35A H 0.760551 0.525130 0.536670 0.055 Uiso 1 1 calc GR . . . .
H35B H 0.772018 0.583995 0.456188 0.055 Uiso 1 1 calc GR . . . .
H35C H 0.868727 0.595124 0.540254 0.055 Uiso 1 1 calc GR . . . .
C37 C 1.4927(5) 0.4912(4) 0.6409(4) 0.0183(13) Uani 1 1 d . . . . .
H37A H 1.532618 0.524409 0.599202 0.022 Uiso 1 1 calc R . . . .
H37B H 1.558455 0.468485 0.684127 0.022 Uiso 1 1 calc R . . . .
C29 C 0.9428(6) 0.3879(5) 0.6471(4) 0.0306(16) Uani 1 1 d . . . . .
C14 C 0.4896(6) 0.4733(4) 0.1701(4) 0.0258(15) Uani 1 1 d . . . . .
H14A H 0.553640 0.505656 0.144772 0.031 Uiso 1 1 calc R . . . .
H14B H 0.531072 0.440728 0.219082 0.031 Uiso 1 1 calc R . . . .
C39 C 1.3751(6) 0.7392(4) 0.7300(5) 0.0296(16) Uani 1 1 d . . . . .
H39A H 1.285472 0.730958 0.714962 0.044 Uiso 1 1 calc GR . . . .
H39B H 1.397239 0.797895 0.716263 0.044 Uiso 1 1 calc GR . . . .
H39C H 1.398094 0.729144 0.790556 0.044 Uiso 1 1 calc GR . . . .
C36 C 0.8237(6) 0.4136(4) 0.4217(4) 0.0298(16) Uani 1 1 d . . . . .
H36A H 0.876516 0.364295 0.413390 0.045 Uiso 1 1 calc GR . . . .
H36B H 0.786277 0.435646 0.366715 0.045 Uiso 1 1 calc GR . . . .
H36C H 0.758005 0.395896 0.454325 0.045 Uiso 1 1 calc GR . . . .
C45 C 1.2897(6) 0.5586(5) 0.8494(4) 0.0300(16) Uani 1 1 d . . . . .
H45A H 1.296110 0.620939 0.855668 0.045 Uiso 1 1 calc GR . . . .
H45B H 1.291208 0.532117 0.905106 0.045 Uiso 1 1 calc GR . . . .
H45C H 1.211622 0.544014 0.814110 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.3394(7) 0.4383(5) 0.3352(5) 0.0403(19) Uani 1 1 d . . . . .
H17A H 0.253770 0.432325 0.307466 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.343064 0.424771 0.395298 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.393251 0.398875 0.309233 0.061 Uiso 1 1 calc GR . . . .
C22 C 0.3511(6) 0.7326(4) 0.2079(5) 0.0281(15) Uani 1 1 d . . . . .
H22A H 0.262662 0.718119 0.196700 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.366070 0.786469 0.179505 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.375642 0.738977 0.268802 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.4020(7) 0.6608(5) 0.0752(4) 0.0376(19) Uani 1 1 d . . . . .
H21A H 0.446932 0.613490 0.052679 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.429833 0.715322 0.053935 0.056 Uiso 1 1 calc GR . . . .
H21C H 0.312711 0.653899 0.057235 0.056 Uiso 1 1 calc GR . . . .
C32 C 1.0455(8) 0.3432(6) 0.7058(5) 0.056(2) Uani 1 1 d . . . . .
H32A H 1.084134 0.299098 0.674369 0.084 Uiso 1 1 calc GR . . . .
H32B H 1.010023 0.316481 0.752554 0.084 Uiso 1 1 calc GR . . . .
H32C H 1.108263 0.385364 0.728186 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.8837(8) 0.4576(6) 0.6999(5) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.947075 0.499782 0.721182 0.081 Uiso 1 1 calc GR . . . .
H30B H 0.851111 0.430245 0.747429 0.081 Uiso 1 1 calc GR . . . .
H30C H 0.815907 0.486451 0.663949 0.081 Uiso 1 1 calc GR . . . .
C31 C 0.8418(8) 0.3204(6) 0.6140(5) 0.056(2) Uani 1 1 d . . . . .
H31A H 0.772504 0.349191 0.579530 0.083 Uiso 1 1 calc GR . . . .
H31B H 0.811530 0.292158 0.661994 0.083 Uiso 1 1 calc GR . . . .
H31C H 0.877861 0.277538 0.579750 0.083 Uiso 1 1 calc GR . . . .


_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 2.2582(16) . ?
Co1 P2 2.2704(15) . ?
Co1 O1 1.907(4) . ?
Co1 N1 1.871(5) . ?
Co2 P4 2.2699(15) . ?
Co2 P3 2.2802(16) . ?
Co2 O3 1.956(4) . ?
Co2 N2 1.874(5) . ?
P1 C5 1.852(5) . ?
P1 C6 1.881(6) . ?
P1 C10 1.862(6) . ?
P2 C19 1.877(6) . ?
P2 C15 1.879(5) . ?
P2 C14 1.855(6) . ?
P4 C38 1.876(6) . ?
P4 C42 1.881(6) . ?
P4 C37 1.836(6) . ?
P3 C28 1.842(6) . ?
P3 C33 1.882(6) . ?
P3 C29 1.876(6) . ?
O1 C23 1.245(8) . ?
O3 C46 1.249(8) . ?
N1 C4 1.378(7) . ?
N1 C1 1.383(7) . ?
N2 C27 1.385(7) . ?
N2 C24 1.378(7) . ?
O2 C23 1.218(8) . ?
O4 C46 1.225(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C10 1.542(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C1 1.490(8) . ?
C23 H23 0.9300 . ?
C27 C26 1.356(8) . ?
C27 C37 1.494(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.416(8) . ?
C25 C24 1.366(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.364(8) . ?
C2 C3 1.419(8) . ?
C4 C3 1.369(8) . ?
C4 C14 1.498(8) . ?
C26 H26 0.9300 . ?
C6 C8 1.532(8) . ?
C6 C7 1.516(8) . ?
C6 C9 1.534(8) . ?
C46 H46 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C10 1.539(8) . ?
C24 C28 1.492(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.531(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C38 1.537(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C3 H3 0.9300 . ?
C19 C22 1.518(9) . ?
C19 C21 1.539(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C38 1.538(8) . ?
C33 C34 1.523(9) . ?
C33 C35 1.518(9) . ?
C33 C36 1.551(9) . ?
C15 C18 1.522(8) . ?
C15 C16 1.526(8) . ?
C15 C17 1.544(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C10 1.521(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C38 C39 1.520(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C42 1.525(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C42 C44 1.529(8) . ?
C42 C45 1.528(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C29 C32 1.496(10) . ?
C29 C30 1.536(10) . ?
C29 C31 1.529(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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 165.57(6) . . ?
O1 Co1 P1 94.41(12) . . ?
O1 Co1 P2 97.13(13) . . ?
N1 Co1 P1 83.28(15) . . ?
N1 Co1 P2 84.28(15) . . ?
N1 Co1 O1 173.4(2) . . ?
P4 Co2 P3 163.98(6) . . ?
O3 Co2 P4 96.06(13) . . ?
O3 Co2 P3 95.28(13) . . ?
N2 Co2 P4 83.55(14) . . ?
N2 Co2 P3 83.96(15) . . ?
N2 Co2 O3 173.9(2) . . ?
C5 P1 Co1 101.99(18) . . ?
C5 P1 C6 104.8(3) . . ?
C5 P1 C10 104.5(3) . . ?
C6 P1 Co1 109.48(19) . . ?
C10 P1 Co1 121.2(2) . . ?
C10 P1 C6 112.8(3) . . ?
C19 P2 Co1 118.56(18) . . ?
C19 P2 C15 113.4(3) . . ?
C15 P2 Co1 112.76(18) . . ?
C14 P2 Co1 101.8(2) . . ?
C14 P2 C19 103.5(3) . . ?
C14 P2 C15 104.5(3) . . ?
C38 P4 Co2 120.90(19) . . ?
C38 P4 C42 112.5(3) . . ?
C42 P4 Co2 110.33(19) . . ?
C37 P4 Co2 101.83(18) . . ?
C37 P4 C38 104.3(3) . . ?
C37 P4 C42 104.9(3) . . ?
C28 P3 Co2 101.81(19) . . ?
C28 P3 C33 103.9(3) . . ?
C28 P3 C29 105.9(3) . . ?
C33 P3 Co2 121.5(2) . . ?
C29 P3 Co2 109.8(2) . . ?
C29 P3 C33 112.2(3) . . ?
C23 O1 Co1 124.7(4) . . ?
C46 O3 Co2 108.2(4) . . ?
C4 N1 Co1 126.2(4) . . ?
C4 N1 C1 107.1(5) . . ?
C1 N1 Co1 125.8(4) . . ?
C27 N2 Co2 126.3(4) . . ?
C24 N2 Co2 125.8(4) . . ?
C24 N2 C27 106.6(5) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
P1 C5 H5A 110.7 . . ?
P1 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C1 C5 P1 105.3(4) . . ?
C1 C5 H5A 110.7 . . ?
C1 C5 H5B 110.7 . . ?
O1 C23 H23 115.4 . . ?
O2 C23 O1 129.3(6) . . ?
O2 C23 H23 115.4 . . ?
N2 C27 C37 117.3(5) . . ?
C26 C27 N2 109.8(5) . . ?
C26 C27 C37 132.9(5) . . ?
C26 C25 H25 126.5 . . ?
C24 C25 H25 126.5 . . ?
C24 C25 C26 107.0(5) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 C3 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
N1 C4 C14 118.5(5) . . ?
C3 C4 N1 109.6(5) . . ?
C3 C4 C14 131.8(5) . . ?
C27 C26 C25 107.1(5) . . ?
C27 C26 H26 126.5 . . ?
C25 C26 H26 126.5 . . ?
N1 C1 C5 118.4(5) . . ?
C2 C1 N1 109.2(5) . . ?
C2 C1 C5 132.4(5) . . ?
C8 C6 P1 114.4(4) . . ?
C8 C6 C9 108.1(5) . . ?
C7 C6 P1 109.1(4) . . ?
C7 C6 C8 109.6(5) . . ?
C7 C6 C9 108.4(5) . . ?
C9 C6 P1 107.0(4) . . ?
O3 C46 H46 117.3 . . ?
O4 C46 O3 125.5(6) . . ?
O4 C46 H46 117.3 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
N2 C24 C28 118.2(5) . . ?
C25 C24 N2 109.6(5) . . ?
C25 C24 C28 132.1(5) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
P3 C28 H28A 110.1 . . ?
P3 C28 H28B 110.1 . . ?
C24 C28 P3 107.9(4) . . ?
C24 C28 H28A 110.1 . . ?
C24 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C2 C3 H3 126.7 . . ?
C4 C3 C2 106.7(5) . . ?
C4 C3 H3 126.7 . . ?
C20 C19 P2 114.7(4) . . ?
C20 C19 C21 109.8(5) . . ?
C22 C19 P2 110.8(4) . . ?
C22 C19 C20 108.8(5) . . ?
C22 C19 C21 108.2(5) . . ?
C21 C19 P2 104.3(4) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C34 C33 P3 105.3(4) . . ?
C34 C33 C36 109.4(5) . . ?
C35 C33 P3 111.9(4) . . ?
C35 C33 C34 108.5(6) . . ?
C35 C33 C36 109.5(5) . . ?
C36 C33 P3 112.0(5) . . ?
C18 C15 P2 114.7(4) . . ?
C18 C15 C16 109.0(5) . . ?
C18 C15 C17 109.0(5) . . ?
C16 C15 P2 111.1(4) . . ?
C16 C15 C17 108.2(5) . . ?
C17 C15 P2 104.4(4) . . ?
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 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41 C38 P4 105.5(4) . . ?
C41 C38 C40 108.2(5) . . ?
C40 C38 P4 114.2(4) . . ?
C39 C38 P4 109.9(4) . . ?
C39 C38 C41 108.4(5) . . ?
C39 C38 C40 110.4(5) . . ?
C12 C10 P1 110.8(4) . . ?
C13 C10 P1 112.9(4) . . ?
C13 C10 C12 109.4(5) . . ?
C11 C10 P1 105.9(4) . . ?
C11 C10 C12 108.3(5) . . ?
C11 C10 C13 109.4(5) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 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 . . ?
C43 C42 P4 106.2(4) . . ?
C43 C42 C44 108.2(5) . . ?
C43 C42 C45 108.4(5) . . ?
C44 C42 P4 114.6(4) . . ?
C45 C42 P4 109.7(4) . . ?
C45 C42 C44 109.5(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 . . ?
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 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P4 C37 H37A 110.2 . . ?
P4 C37 H37B 110.2 . . ?
C27 C37 P4 107.5(4) . . ?
C27 C37 H37A 110.2 . . ?
C27 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C32 C29 P3 106.0(5) . . ?
C32 C29 C30 107.7(6) . . ?
C32 C29 C31 108.8(6) . . ?
C30 C29 P3 110.5(5) . . ?
C31 C29 P3 114.2(5) . . ?
C31 C29 C30 109.3(6) . . ?
P2 C14 H14A 110.0 . . ?
P2 C14 H14B 110.0 . . ?
C4 C14 P2 108.4(4) . . ?
C4 C14 H14A 110.0 . . ?
C4 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 . . ?
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 . . ?
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 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 1.737
_oxdiff_exptl_absorpt_empirical_full_min 0.772
