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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_3a_[MesBIAN)Co(P5)(iPr)2]
_database_code_depnum_ccdc_archive 'CCDC 1861829'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-04-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 Co N2 P5, 0.5(C6 H14)'
_chemical_formula_sum            'C39 H49 Co N2 P5'
_chemical_formula_weight         759.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H43 Co P5 N2'
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                   8.2950(6)
_cell_length_b                   10.3193(6)
_cell_length_c                   23.1847(14)
_cell_angle_alpha                84.114(5)
_cell_angle_beta                 82.677(5)
_cell_angle_gamma                80.838(6)
_cell_volume                     1936.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4504
_cell_measurement_temperature    122.96(18)
_cell_measurement_theta_max      73.3420
_cell_measurement_theta_min      4.3770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.648
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            'light violet'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 4 0.1220
0 6 -4 0.1850
0 0 15 0.0145
1 1 -14 0.0252
5 0 -1 0.0291
-5 1 1 0.0317
1 0 -14 0.0134

_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.037
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
0.0010 -5.9920 4.0031 0.3398 -0.3817 0.8242
-0.0010 5.9920 -4.0031 -0.3398 0.3817 -0.8242
0.0000 0.0102 15.0056 0.8608 0.4488 0.2741
0.9996 0.9906 -14.0060 -0.7423 -0.4876 -0.4605
4.9992 0.0046 -1.0030 0.3401 -0.7913 -0.4158
-4.9993 0.9945 1.0028 -0.3585 0.8749 0.2906
0.9998 -0.0085 -14.0057 -0.7239 -0.5711 -0.3353

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11921
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.694
_diffrn_reflns_theta_min         3.858
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.96(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -18.00   1.00   15.00    --  -43.73 -57.00 -90.00   95
  2  ω    -69.00  26.00   1.00   15.00    --  -43.73  57.00  60.00   95
  3  ω      3.00  81.00   1.00   15.00    --   43.73-125.00-150.00   78
  4  ω     30.00 133.00   1.00   25.00    --  104.50 -77.00   0.00  103
  5  ω    124.00 151.00   1.00   25.00    --  104.50  61.00 -30.00   27
  6  ω     35.00 120.00   1.00   25.00    --  104.50-125.00-150.00   85
  7  ω     79.00 108.00   1.00   25.00    --  104.50  61.00 -30.00   29
  8  ω     28.00 109.00   1.00   25.00    --  104.50 -94.00 -60.00   81
  9  ω     83.00 165.00   1.00   25.00    --  104.50  77.00  60.00   82
 10  ω     80.00 159.00   1.00   25.00    --  104.50  77.00-180.00   79
 11  ω     86.00 174.00   1.00   25.00    --  104.50  61.00 120.00   88
 12  ω     92.00 177.00   1.00   25.00    --  104.50 125.00   0.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0795584000
_diffrn_orient_matrix_UB_12      -0.0183646000
_diffrn_orient_matrix_UB_13      0.0573770000
_diffrn_orient_matrix_UB_21      -0.1523744000
_diffrn_orient_matrix_UB_22      0.0836229000
_diffrn_orient_matrix_UB_23      0.0298516000
_diffrn_orient_matrix_UB_31      -0.0793816000
_diffrn_orient_matrix_UB_32      -0.1252986000
_diffrn_orient_matrix_UB_33      0.0183524000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6221
_reflns_number_total             7390
_reflns_odcompleteness_completeness 98.93
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         2.010
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.016
_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)+(0.1218P)²+4.3303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2164
_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. Uiso/Uaniso restraints and constraints
C5AA \\sim C4AA \\sim C3AA \\sim C2AA \\sim C1AA \\sim C0AA: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C5AA) = Uanis(C4AA) = Uanis(C3AA) = Uanis(C2AA) = Uanis(C1AA) =
Uanis(C0AA)
3. Others
 Fixed Sof: C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C1AA(0.5) H1AA(0.5)
 H1AB(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5) C3AA(0.5) H3AA(0.5) H3AB(0.5)
 C4AA(0.5) H4AA(0.5) H4AB(0.5) C5AA(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5)
4.a Free rotating group:
 C0AA(C1AA,C2AA,C3AA,C4AA,C5AA)
4.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
4.c Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C4AA(H4AA,H4AB)
4.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C10(H10), C21(H21), C29(H29), C27(H27), C11(H11), C16(H16),
 C12(H12), C15(H15), C14(H14)
4.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C34(H34A,H34B,
 H34C), C32(H32A,H32B,H32C), C5(H5A,H5B,H5C), C35(H35A,H35B,H35C), C6(H6A,H6B,
 H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C0AA(H0AA,H0AB,H0AC), C5AA(H5AA,H5AB,
 H5AC)
;
_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 0.50830(9) 0.29312(7) 0.29835(3) 0.0236(2) Uani 1 1 d . . . . .
P4 P 0.44143(15) 0.18298(11) 0.39053(5) 0.0289(3) Uani 1 1 d . . . . .
P5 P 0.65547(16) 0.24937(12) 0.41458(5) 0.0301(3) Uani 1 1 d . . . . .
P2 P 0.47265(17) 0.49685(12) 0.33827(6) 0.0334(3) Uani 1 1 d . . . . .
P3 P 0.29508(16) 0.36663(13) 0.36932(6) 0.0337(3) Uani 1 1 d . . . . .
P1 P 0.71034(16) 0.38191(12) 0.33937(6) 0.0320(3) Uani 1 1 d . . . . .
N1 N 0.6011(5) 0.1426(4) 0.25722(17) 0.0246(8) Uani 1 1 d . . . . .
N2 N 0.4516(5) 0.3691(4) 0.22182(17) 0.0246(8) Uani 1 1 d . . . . .
C19 C 0.6995(6) 0.0226(4) 0.2767(2) 0.0248(9) Uani 1 1 d . . . . .
C24 C 0.6231(6) -0.0859(4) 0.3001(2) 0.0270(9) Uani 1 1 d . . . . .
C3 C 0.5827(6) 0.1598(4) 0.2009(2) 0.0255(9) Uani 1 1 d . . . . .
C25 C 0.3840(6) 0.5001(4) 0.20217(19) 0.0252(9) Uani 1 1 d . . . . .
C4 C 0.4977(6) 0.2858(4) 0.1812(2) 0.0262(9) Uani 1 1 d . . . . .
C23 C 0.7230(6) -0.1986(4) 0.3203(2) 0.0304(10) Uani 1 1 d . . . . .
H23 H 0.6748 -0.2712 0.3367 0.037 Uiso 1 1 calc R . . . .
C22 C 0.8942(6) -0.2059(5) 0.3165(2) 0.0341(11) Uani 1 1 d . . . . .
C9 C 0.6346(6) 0.0818(4) 0.1503(2) 0.0276(9) Uani 1 1 d . . . . .
C30 C 0.4873(6) 0.5934(5) 0.1839(2) 0.0287(10) Uani 1 1 d . . . . .
C26 C 0.2132(6) 0.5322(5) 0.1999(2) 0.0315(10) Uani 1 1 d . . . . .
C20 C 0.8705(6) 0.0167(4) 0.2710(2) 0.0292(10) Uani 1 1 d . . . . .
C17 C 0.4922(6) 0.2888(5) 0.1180(2) 0.0306(10) Uani 1 1 d . . . . .
C10 C 0.7216(6) -0.0404(5) 0.1413(2) 0.0329(10) Uani 1 1 d . . . . .
H10 H 0.7602 -0.0964 0.1722 0.039 Uiso 1 1 calc R . . . .
C21 C 0.9641(6) -0.0991(5) 0.2922(2) 0.0339(11) Uani 1 1 d . . . . .
H21 H 1.0776 -0.1035 0.2896 0.041 Uiso 1 1 calc R . . . .
C29 C 0.4183(6) 0.7196(5) 0.1640(2) 0.0305(10) Uani 1 1 d . . . . .
H29 H 0.4868 0.7828 0.1523 0.037 Uiso 1 1 calc R . . . .
C18 C 0.5767(6) 0.1637(5) 0.1022(2) 0.0301(10) Uani 1 1 d . . . . .
C31 C 0.9527(6) 0.1309(5) 0.2431(3) 0.0408(13) Uani 1 1 d . . . . .
H31A H 0.9342 0.1461 0.2028 0.061 Uiso 1 1 calc GR . . . .
H31B H 1.0686 0.1113 0.2460 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.9077 0.2083 0.2628 0.061 Uiso 1 1 calc GR . . . .
C33 C 0.4405(6) -0.0842(5) 0.3004(2) 0.0347(11) Uani 1 1 d . . . . .
H33A H 0.3816 -0.0204 0.3258 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.4130 -0.1698 0.3141 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.4110 -0.0612 0.2616 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.2504(6) 0.7539(5) 0.1611(2) 0.0333(11) Uani 1 1 d . . . . .
C1 C 0.8123(7) 0.1013(5) 0.4128(2) 0.0359(11) Uani 1 1 d . . . . .
H1 H 0.7988 0.0593 0.3780 0.043 Uiso 1 1 calc R . . . .
C27 C 0.1509(6) 0.6587(5) 0.1793(2) 0.0380(12) Uani 1 1 d . . . . .
H27 H 0.0382 0.6802 0.1776 0.046 Uiso 1 1 calc R . . . .
C36 C 0.6699(6) 0.5618(6) 0.1860(3) 0.0438(14) Uani 1 1 d . . . . .
H36A H 0.6935 0.5582 0.2257 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.7231 0.6288 0.1629 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.7097 0.4781 0.1708 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.7511(7) -0.0790(5) 0.0835(2) 0.0402(12) Uani 1 1 d . . . . .
H11 H 0.8113 -0.1612 0.0770 0.048 Uiso 1 1 calc R . . . .
C34 C 0.1023(6) 0.4291(5) 0.2186(3) 0.0410(13) Uani 1 1 d . . . . .
H34A H 0.1175 0.3666 0.1898 0.062 Uiso 1 1 calc GR . . . .
H34B H -0.0102 0.4707 0.2226 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.1290 0.3845 0.2554 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.4302(7) 0.3772(5) 0.0750(2) 0.0362(11) Uani 1 1 d . . . . .
H16 H 0.3738 0.4594 0.0839 0.043 Uiso 1 1 calc R . . . .
C13 C 0.6035(7) 0.1266(5) 0.0453(2) 0.0391(12) Uani 1 1 d . . . . .
C12 C 0.6949(8) -0.0004(5) 0.0368(2) 0.0420(13) Uani 1 1 d . . . . .
H12 H 0.7163 -0.0299 -0.0004 0.050 Uiso 1 1 calc R . . . .
C32 C 0.9978(8) -0.3289(6) 0.3415(3) 0.0509(16) Uani 1 1 d . . . . .
H32A H 0.9372 -0.4017 0.3451 0.076 Uiso 1 1 calc GR . . . .
H32B H 1.0242 -0.3142 0.3792 0.076 Uiso 1 1 calc GR . . . .
H32C H 1.0973 -0.3482 0.3159 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.4536(8) 0.3408(6) 0.0172(2) 0.0449(14) Uani 1 1 d . . . . .
H15 H 0.4111 0.4006 -0.0119 0.054 Uiso 1 1 calc R . . . .
C14 C 0.5364(8) 0.2208(6) 0.0019(2) 0.0457(14) Uani 1 1 d . . . . .
H14 H 0.5488 0.2009 -0.0368 0.055 Uiso 1 1 calc R . . . .
C2 C 0.6336(9) 0.3291(6) 0.4834(2) 0.0477(14) Uani 1 1 d . . . . .
H2 H 0.5636 0.4132 0.4752 0.057 Uiso 1 1 calc R . . . .
C5 C 0.7836(9) 0.0005(6) 0.4636(3) 0.0565(17) Uani 1 1 d . . . . .
H5A H 0.8091 0.0316 0.4985 0.085 Uiso 1 1 calc GR . . . .
H5B H 0.8529 -0.0812 0.4562 0.085 Uiso 1 1 calc GR . . . .
H5C H 0.6706 -0.0128 0.4684 0.085 Uiso 1 1 calc GR . . . .
C35 C 0.1813(8) 0.8916(5) 0.1373(3) 0.0503(16) Uani 1 1 d . . . . .
H35A H 0.2604 0.9498 0.1378 0.075 Uiso 1 1 calc GR . . . .
H35B H 0.0821 0.9226 0.1612 0.075 Uiso 1 1 calc GR . . . .
H35C H 0.1576 0.8892 0.0980 0.075 Uiso 1 1 calc GR . . . .
C6 C 0.9897(7) 0.1304(7) 0.4040(3) 0.0549(16) Uani 1 1 d . . . . .
H6A H 1.0045 0.1906 0.3699 0.082 Uiso 1 1 calc GR . . . .
H6B H 1.0639 0.0499 0.3989 0.082 Uiso 1 1 calc GR . . . .
H6C H 1.0119 0.1690 0.4375 0.082 Uiso 1 1 calc GR . . . .
C7 C 0.5362(13) 0.2629(8) 0.5337(3) 0.081(3) Uani 1 1 d . . . . .
H7A H 0.4370 0.2441 0.5213 0.121 Uiso 1 1 calc GR . . . .
H7B H 0.5092 0.3200 0.5648 0.121 Uiso 1 1 calc GR . . . .
H7C H 0.6002 0.1822 0.5473 0.121 Uiso 1 1 calc GR . . . .
C8 C 0.7885(11) 0.3694(10) 0.4974(4) 0.085(3) Uani 1 1 d . . . . .
H8A H 0.8583 0.2935 0.5125 0.128 Uiso 1 1 calc GR . . . .
H8B H 0.7624 0.4326 0.5261 0.128 Uiso 1 1 calc GR . . . .
H8C H 0.8443 0.4082 0.4626 0.128 Uiso 1 1 calc GR . . . .
C0AA C 1.016(11) 0.787(6) -0.078(4) 0.142(9) Uani 0.5 1 d . U P A -1
H0AA H 1.1051 0.7584 -0.1067 0.213 Uiso 0.5 1 calc GR . P A -1
H0AB H 1.0186 0.8761 -0.0710 0.213 Uiso 0.5 1 calc GR . P A -1
H0AC H 0.9134 0.7807 -0.0923 0.213 Uiso 0.5 1 calc GR . P A -1
C1AA C 1.031(11) 0.698(6) -0.021(4) 0.142(9) Uani 0.5 1 d G U P A -1
H1AA H 0.9532 0.7369 0.0093 0.170 Uiso 0.5 1 calc R . P A -1
H1AB H 1.1407 0.6951 -0.0103 0.170 Uiso 0.5 1 calc R . P A -1
C2AA C 1.000(11) 0.558(6) -0.026(4) 0.142(9) Uani 0.5 1 d G U P A -1
H2AA H 1.0780 0.5192 -0.0568 0.170 Uiso 0.5 1 calc R . P A -1
H2AB H 0.8907 0.5610 -0.0373 0.170 Uiso 0.5 1 calc R . P A -1
C3AA C 1.015(11) 0.468(6) 0.030(4) 0.142(9) Uani 0.5 1 d G U P A -1
H3AA H 1.1249 0.4649 0.0417 0.170 Uiso 0.5 1 calc R . P A -1
H3AB H 0.9375 0.5066 0.0612 0.170 Uiso 0.5 1 calc R . P A -1
C4AA C 0.984(11) 0.328(6) 0.026(4) 0.142(9) Uani 0.5 1 d G U P A -1
H4AA H 0.8750 0.3307 0.0146 0.170 Uiso 0.5 1 calc R . P A -1
H4AB H 1.0624 0.2890 -0.0049 0.170 Uiso 0.5 1 calc R . P A -1
C5AA C 1.000(11) 0.239(6) 0.082(4) 0.142(9) Uani 0.5 1 d G U P A -1
H5AA H 0.9549 0.1601 0.0800 0.213 Uiso 0.5 1 calc GR . P A -1
H5AB H 0.9409 0.2850 0.1146 0.213 Uiso 0.5 1 calc GR . P A -1
H5AC H 1.1137 0.2170 0.0886 0.213 Uiso 0.5 1 calc GR . 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 P4 2.3595(14) . ?
Co1 P2 2.3442(14) . ?
Co1 P3 2.3447(15) . ?
Co1 P1 2.3720(14) . ?
Co1 N1 1.910(4) . ?
Co1 N2 1.948(4) . ?
P4 P5 2.1565(17) . ?
P4 P3 2.1297(18) . ?
P5 P1 2.1506(17) . ?
P5 C1 1.842(5) . ?
P5 C2 1.846(6) . ?
P2 P3 2.1576(19) . ?
P2 P1 2.1347(19) . ?
N1 C19 1.435(5) . ?
N1 C3 1.326(6) . ?
N2 C25 1.431(6) . ?
N2 C4 1.321(6) . ?
C19 C24 1.402(6) . ?
C19 C20 1.400(6) . ?
C24 C23 1.392(7) . ?
C24 C33 1.511(6) . ?
C3 C4 1.437(6) . ?
C3 C9 1.470(6) . ?
C25 C30 1.388(6) . ?
C25 C26 1.409(7) . ?
C4 C17 1.468(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.402(7) . ?
C22 C21 1.365(7) . ?
C22 C32 1.520(7) . ?
C9 C10 1.372(7) . ?
C9 C18 1.415(7) . ?
C30 C29 1.393(7) . ?
C30 C36 1.504(7) . ?
C26 C27 1.386(7) . ?
C26 C34 1.510(7) . ?
C20 C21 1.398(7) . ?
C20 C31 1.503(6) . ?
C17 C18 1.427(7) . ?
C17 C16 1.372(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.418(7) . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.390(7) . ?
C18 C13 1.393(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C28 C27 1.382(7) . ?
C28 C35 1.520(7) . ?
C1 H1 0.9800 . ?
C1 C5 1.511(8) . ?
C1 C6 1.533(8) . ?
C27 H27 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.369(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.411(8) . ?
C13 C12 1.425(8) . ?
C13 C14 1.427(8) . ?
C12 H12 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.374(9) . ?
C14 H14 0.9300 . ?
C2 H2 0.9800 . ?
C2 C7 1.501(9) . ?
C2 C8 1.494(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C1AA 1.5290 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C2AA 1.5309 . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C3AA 1.5311 . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C4AA 1.5310 . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4AA C5AA 1.5296 . ?
C5AA H5AA 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 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
P4 Co1 P1 88.40(5) . . ?
P2 Co1 P4 91.79(5) . . ?
P2 Co1 P3 54.79(5) . . ?
P2 Co1 P1 53.82(5) . . ?
P3 Co1 P4 53.84(5) . . ?
P3 Co1 P1 94.07(5) . . ?
N1 Co1 P4 98.35(12) . . ?
N1 Co1 P2 162.47(12) . . ?
N1 Co1 P3 142.18(12) . . ?
N1 Co1 P1 111.93(12) . . ?
N1 Co1 N2 83.63(16) . . ?
N2 Co1 P4 151.27(12) . . ?
N2 Co1 P2 94.34(12) . . ?
N2 Co1 P3 108.83(12) . . ?
N2 Co1 P1 117.63(12) . . ?
P5 P4 Co1 85.22(5) . . ?
P3 P4 Co1 62.73(5) . . ?
P3 P4 P5 100.69(7) . . ?
P1 P5 P4 99.97(7) . . ?
C1 P5 P4 103.73(17) . . ?
C1 P5 P1 108.79(18) . . ?
C1 P5 C2 113.1(3) . . ?
C2 P5 P4 117.7(2) . . ?
C2 P5 P1 112.4(2) . . ?
P3 P2 Co1 62.61(5) . . ?
P1 P2 Co1 63.75(5) . . ?
P1 P2 P3 107.05(7) . . ?
P4 P3 Co1 63.44(5) . . ?
P4 P3 P2 103.96(7) . . ?
P2 P3 Co1 62.59(5) . . ?
P5 P1 Co1 85.04(5) . . ?
P2 P1 Co1 62.43(5) . . ?
P2 P1 P5 98.10(7) . . ?
C19 N1 Co1 130.0(3) . . ?
C3 N1 Co1 113.1(3) . . ?
C3 N1 C19 116.5(4) . . ?
C25 N2 Co1 131.1(3) . . ?
C4 N2 Co1 112.4(3) . . ?
C4 N2 C25 116.2(4) . . ?
C24 C19 N1 119.6(4) . . ?
C20 C19 N1 118.8(4) . . ?
C20 C19 C24 121.6(4) . . ?
C19 C24 C33 121.5(4) . . ?
C23 C24 C19 117.5(4) . . ?
C23 C24 C33 120.9(4) . . ?
N1 C3 C4 115.7(4) . . ?
N1 C3 C9 135.6(4) . . ?
C4 C3 C9 108.6(4) . . ?
C30 C25 N2 119.9(4) . . ?
C30 C25 C26 120.6(4) . . ?
C26 C25 N2 119.5(4) . . ?
N2 C4 C3 115.1(4) . . ?
N2 C4 C17 136.4(4) . . ?
C3 C4 C17 108.4(4) . . ?
C24 C23 H23 119.0 . . ?
C24 C23 C22 122.0(4) . . ?
C22 C23 H23 119.0 . . ?
C23 C22 C32 120.1(5) . . ?
C21 C22 C23 118.6(4) . . ?
C21 C22 C32 121.2(5) . . ?
C10 C9 C3 135.6(5) . . ?
C10 C9 C18 119.3(4) . . ?
C18 C9 C3 105.1(4) . . ?
C25 C30 C29 118.6(4) . . ?
C25 C30 C36 121.6(4) . . ?
C29 C30 C36 119.8(4) . . ?
C25 C26 C34 120.2(4) . . ?
C27 C26 C25 118.6(4) . . ?
C27 C26 C34 121.3(4) . . ?
C19 C20 C31 121.5(4) . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 C31 120.4(4) . . ?
C18 C17 C4 105.0(4) . . ?
C16 C17 C4 136.6(5) . . ?
C16 C17 C18 118.5(5) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.1(5) . . ?
C11 C10 H10 121.0 . . ?
C22 C21 C20 122.1(5) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C30 C29 H29 119.0 . . ?
C28 C29 C30 122.1(4) . . ?
C28 C29 H29 119.0 . . ?
C9 C18 C17 113.0(4) . . ?
C13 C18 C9 123.2(5) . . ?
C13 C18 C17 123.8(5) . . ?
C20 C31 H31A 109.5 . . ?
C20 C31 H31B 109.5 . . ?
C20 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C33 H33A 109.5 . . ?
C24 C33 H33B 109.5 . . ?
C24 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C28 C35 120.3(5) . . ?
C27 C28 C29 117.9(4) . . ?
C27 C28 C35 121.8(5) . . ?
P5 C1 H1 105.5 . . ?
C5 C1 P5 113.0(4) . . ?
C5 C1 H1 105.5 . . ?
C5 C1 C6 112.2(5) . . ?
C6 C1 P5 114.2(4) . . ?
C6 C1 H1 105.5 . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(5) . . ?
C28 C27 H27 118.9 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.9(5) . . ?
C12 C11 H11 118.6 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C16 H16 120.7 . . ?
C17 C16 C15 118.7(5) . . ?
C15 C16 H16 120.7 . . ?
C18 C13 C12 116.6(5) . . ?
C18 C13 C14 116.1(5) . . ?
C12 C13 C14 127.3(5) . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C15 H15 118.6 . . ?
C14 C15 C16 122.9(5) . . ?
C14 C15 H15 118.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
P5 C2 H2 103.6 . . ?
C7 C2 P5 114.6(5) . . ?
C7 C2 H2 103.6 . . ?
C8 C2 P5 114.3(5) . . ?
C8 C2 H2 103.6 . . ?
C8 C2 C7 115.2(7) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
C0AA C1AA H1AA 108.9 . . ?
C0AA C1AA H1AB 108.9 . . ?
C0AA C1AA C2AA 113.2 . . ?
H1AA C1AA H1AB 107.7 . . ?
C2AA C1AA H1AA 108.9 . . ?
C2AA C1AA H1AB 108.9 . . ?
C1AA C2AA H2AA 108.8 . . ?
C1AA C2AA H2AB 108.8 . . ?
C1AA C2AA C3AA 113.7 . . ?
H2AA C2AA H2AB 107.7 . . ?
C3AA C2AA H2AA 108.8 . . ?
C3AA C2AA H2AB 108.8 . . ?
C2AA C3AA H3AA 108.8 . . ?
C2AA C3AA H3AB 108.8 . . ?
H3AA C3AA H3AB 107.7 . . ?
C4AA C3AA C2AA 113.6 . . ?
C4AA C3AA H3AA 108.8 . . ?
C4AA C3AA H3AB 108.8 . . ?
C3AA C4AA H4AA 108.9 . . ?
C3AA C4AA H4AB 108.9 . . ?
H4AA C4AA H4AB 107.8 . . ?
C5AA C4AA C3AA 113.2 . . ?
C5AA C4AA H4AA 108.9 . . ?
C5AA C4AA H4AB 108.9 . . ?
C4AA C5AA H5AA 109.5 . . ?
C4AA C5AA H5AB 109.5 . . ?
C4AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.567
_oxdiff_exptl_absorpt_empirical_full_min 0.602
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3b_[MesBIAN)Co(P5)(tBu)2]
_database_code_depnum_ccdc_archive 'CCDC 1861830'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H46 Co N2 P5, C3 H7'
_chemical_formula_sum            'C41 H53 Co N2 P5'
_chemical_formula_weight         787.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H53 N2 P5 Co1 '
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                   11.5086(6)
_cell_length_b                   12.6623(6)
_cell_length_c                   16.1055(8)
_cell_angle_alpha                71.013(4)
_cell_angle_beta                 69.473(5)
_cell_angle_gamma                70.661(4)
_cell_volume                     2015.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6952
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.9410
_cell_measurement_theta_min      4.1680
_shelx_estimated_absorpt_T_max   0.480
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    5.446
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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 blackish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             830
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 10 0.1211
-1 -8 0 0.1739
0 7 6 0.1629
-3 -2 7 0.1445
7 2 1 0.1011
3 4 -5 0.1395
7 1 3 0.0918
-7 -3 0 0.1408
2 8 1 0.1611
3 7 8 0.1573
-1 -2 -10 0.0630
-1 -4 7 0.1639
4 -2 -5 0.0638
1 1 10 0.1005
-2 -8 -1 0.1855
-7 1 0 0.0969
6 7 1 0.1490
7 -1 0 0.0612
-5 -6 0 0.1866
-4 -1 -10 0.0777
1 4 -7 0.1281
4 -5 -1 0.1081

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.158
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
3.9073 -0.1727 9.9505 0.1081 0.6553 -0.8217
-0.9996 -8.0424 -0.2419 -0.6937 -0.2328 -0.7309
-0.0760 6.8951 6.1376 0.9644 0.2213 0.0635
-3.0986 -2.1967 6.8297 0.3981 -0.2360 -0.8986
7.0293 2.0679 1.1416 -0.3832 0.8520 0.2615
3.0735 4.1604 -4.7933 -0.1093 0.3048 0.8903
7.0067 1.0202 3.0923 -0.3880 0.8765 -0.0113
-7.0402 -3.0937 -0.1805 0.3318 -0.8471 -0.4420
1.9939 8.0322 1.2451 0.6509 0.3672 0.6639
2.9189 6.8864 8.1575 0.7895 0.6047 -0.0451
-0.8874 -1.7998 -9.9670 -0.5719 -0.3408 0.7214
-1.0848 -4.1808 6.7997 0.0237 -0.0361 -1.0243
4.0845 -1.8509 -4.9510 -0.7859 0.3309 0.3865
0.8882 0.7959 9.9384 0.4740 0.3261 -0.8096
-1.9939 -8.0322 -1.2451 -0.6509 -0.3672 -0.6639
-7.0435 0.9216 -0.0663 0.7234 -0.7880 -0.0892
6.0191 7.0754 1.2707 0.1956 0.8111 0.6771
7.0435 -0.9216 0.0663 -0.7234 0.7880 0.0892
-5.0256 -6.0818 -0.2390 -0.1405 -0.6620 -0.6559
-3.9065 -0.8312 -9.9791 -0.2059 -0.6701 0.7336
1.0848 4.1808 -6.7997 -0.0237 0.0361 1.0243
4.0402 -4.9502 -1.0781 -0.8934 0.3652 -0.2473

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13999
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.089
_diffrn_reflns_theta_min         3.808
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  31.00   1.00    2.75    --  -42.46  57.00   0.00  102
  2  ω    -66.00  32.00   1.00    2.75    --  -42.46  37.00 150.00   98
  3  ω     55.00  87.00   1.00    2.75    --   42.46-125.00 150.00   32
  4  ω     26.00  97.00   1.00   11.00    --  106.35 -94.00  90.00   71
  5  ω     54.00 117.00   1.00   11.00    --  106.35-125.00   0.00   63
  6  ω     82.00 120.00   1.00   11.00    --  106.35-125.00-150.00   38
  7  ω     65.00 137.00   1.00   11.00    --  106.35 -77.00-180.00   72
  8  ω    118.00 158.00   1.00   11.00    --  106.35  45.00-180.00   40
  9  ω     92.00 145.00   1.00   11.00    --  106.35  77.00 -90.00   53
 10  ω     74.00 141.00   1.00   11.00    --  106.35  77.00  30.00   67
 11  ω     93.00 155.00   1.00   11.00    --  106.35  45.00 150.00   62
 12  ω     31.00  64.00   1.00   11.00    --  106.35 -30.00 -90.00   33
 13  ω     34.00  64.00   1.00   11.00    --  106.35 -45.00 -30.00   30
 14  ω     29.00 109.00   1.00   11.00    --  106.35 -94.00   0.00   80
 15  ω     34.00 135.00   1.00   11.00    --  106.35 -61.00  90.00  101
 16  ω     76.00 158.00   1.00   11.00    --  106.35  77.00-120.00   82
 17  ω     31.00  59.00   1.00   11.00    --  106.35 -30.00-180.00   28
 18  ω   -108.00 -22.00   1.00    2.75    --  -42.46 -57.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0905815000
_diffrn_orient_matrix_UB_12      0.0960653000
_diffrn_orient_matrix_UB_13      0.0480955000
_diffrn_orient_matrix_UB_21      0.1135313000
_diffrn_orient_matrix_UB_22      0.0141933000
_diffrn_orient_matrix_UB_23      0.0215238000
_diffrn_orient_matrix_UB_31      0.0253581000
_diffrn_orient_matrix_UB_32      0.0904608000
_diffrn_orient_matrix_UB_33      -0.0909710000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7490
_reflns_number_total             7873
_reflns_odcompleteness_completeness 99.44
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         1.021
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.026
_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)+(0.1137P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1501
_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:
 C015(H01,H), C01A(H0AA,HA)
2.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C00Y(H00D,H00E,H00F), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C012(H01G,H01H,H01I), C014(H01J,H01K,H01L), C016(H01M,H01N,H01O),
 C017(H01P,H01Q,H01R), C018(H01S,H01T,H01U), C019(H01V,H01W,H01X), C01B(H1AA,HB,
 HC), C01C(H01Y,HD,HE), C01D(H01Z,HF,HG)
;
_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
Co0A Co 0.67311(3) 0.25207(3) 0.70960(2) 0.01780(13) Uani 1 1 d . . . . .
P5 P 0.90144(5) 0.25814(5) 0.52792(4) 0.01970(15) Uani 1 1 d . . . . .
P4 P 0.76721(5) 0.15037(5) 0.59427(4) 0.01995(15) Uani 1 1 d . . . . .
P1 P 0.84020(5) 0.34411(5) 0.63768(4) 0.02149(15) Uani 1 1 d . . . . .
P3 P 0.80931(6) 0.06890(5) 0.72421(4) 0.02270(15) Uani 1 1 d . . . . .
P2 P 0.86199(6) 0.19763(6) 0.75193(4) 0.02369(16) Uani 1 1 d . . . . .
N1 N 0.51046(18) 0.21965(18) 0.73485(13) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.57129(18) 0.37433(18) 0.77014(13) 0.0197(4) Uani 1 1 d . . . . .
C4 C 0.4469(2) 0.3827(2) 0.79178(15) 0.0197(4) Uani 1 1 d . . . . .
C00A C 0.4779(2) 0.1254(2) 0.72577(16) 0.0214(5) Uani 1 1 d . . . . .
C00B C 0.6078(2) 0.4549(2) 0.79557(15) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.4126(2) 0.2975(2) 0.77266(15) 0.0204(4) Uani 1 1 d . . . . .
C00D C 0.4505(2) 0.1309(2) 0.64564(17) 0.0237(5) Uani 1 1 d . . . . .
C00E C 0.2727(2) 0.3176(2) 0.80097(15) 0.0213(5) Uani 1 1 d . . . . .
C00F C 0.6085(2) 0.5650(2) 0.73778(16) 0.0217(5) Uani 1 1 d . . . . .
C00G C 0.3296(2) 0.4618(2) 0.83191(15) 0.0199(4) Uani 1 1 d . . . . .
C00H C 0.2273(2) 0.4189(2) 0.83524(15) 0.0207(5) Uani 1 1 d . . . . .
C00I C 0.0991(2) 0.4710(2) 0.86693(16) 0.0227(5) Uani 1 1 d . . . . .
C00J C 0.6334(2) 0.4249(2) 0.88010(16) 0.0216(5) Uani 1 1 d . . . . .
C00K C 0.4630(2) 0.0308(2) 0.80135(16) 0.0220(5) Uani 1 1 d . . . . .
C00L C 0.6404(2) 0.6435(2) 0.76473(18) 0.0242(5) Uani 1 1 d . . . . .
H00L H 0.6417 0.7181 0.7258 0.029 Uiso 1 1 calc R . . . .
C00M C 0.6639(2) 0.5068(2) 0.90417(16) 0.0242(5) Uani 1 1 d . . . . .
H00M H 0.6808 0.4877 0.9616 0.029 Uiso 1 1 calc R . . . .
C00N C 0.0094(2) 0.4174(2) 0.86485(16) 0.0256(5) Uani 1 1 d . . . . .
H00N H -0.0798 0.4493 0.8860 0.031 Uiso 1 1 calc R . . . .
C00O C 0.2996(2) 0.5599(2) 0.86184(15) 0.0218(5) Uani 1 1 d . . . . .
H00O H 0.3652 0.5905 0.8609 0.026 Uiso 1 1 calc R . . . .
C00P C 0.1839(2) 0.2680(2) 0.79957(16) 0.0244(5) Uani 1 1 d . . . . .
H00P H 0.2103 0.2006 0.7772 0.029 Uiso 1 1 calc R . . . .
C00Q C 0.0706(2) 0.5734(2) 0.89676(16) 0.0254(5) Uani 1 1 d . . . . .
H00Q H -0.0158 0.6130 0.9183 0.031 Uiso 1 1 calc R . . . .
C00R C 0.1685(2) 0.6149(2) 0.89431(16) 0.0245(5) Uani 1 1 d . . . . .
H00R H 0.1477 0.6827 0.9151 0.029 Uiso 1 1 calc R . . . .
C00S C 0.4083(2) 0.0412(2) 0.64296(18) 0.0277(5) Uani 1 1 d . . . . .
H00S H 0.3919 0.0434 0.5885 0.033 Uiso 1 1 calc R . . . .
C00T C 0.4185(2) -0.0551(2) 0.79551(18) 0.0262(5) Uani 1 1 d . . . . .
H00T H 0.4075 -0.1187 0.8465 0.031 Uiso 1 1 calc R . . . .
C00U C 0.6704(2) 0.6156(2) 0.84705(18) 0.0258(5) Uani 1 1 d . . . . .
C00V C 1.1259(3) 0.1669(2) 0.39788(19) 0.0314(6) Uani 1 1 d . . . . .
H00A H 1.0772 0.1181 0.3952 0.047 Uiso 1 1 calc GR . . . .
H00B H 1.2170 0.1276 0.3849 0.047 Uiso 1 1 calc GR . . . .
H00C H 1.1130 0.2401 0.3525 0.047 Uiso 1 1 calc GR . . . .
C00W C 0.3895(3) -0.0512(2) 0.7174(2) 0.0290(5) Uani 1 1 d . . . . .
C2 C 1.0795(2) 0.1900(2) 0.49316(18) 0.0264(5) Uani 1 1 d . . . . .
C00Y C 0.5696(3) 0.5997(2) 0.65157(18) 0.0295(5) Uani 1 1 d . . . . .
H00D H 0.6167 0.5410 0.6163 0.044 Uiso 1 1 calc GR . . . .
H00E H 0.5890 0.6738 0.6155 0.044 Uiso 1 1 calc GR . . . .
H00F H 0.4775 0.6071 0.6663 0.044 Uiso 1 1 calc GR . . . .
C00Z C 0.0518(2) 0.3197(2) 0.83235(16) 0.0257(5) Uani 1 1 d . . . . .
H00Z H -0.0096 0.2852 0.8317 0.031 Uiso 1 1 calc R . . . .
C010 C 0.4884(3) 0.0259(2) 0.88827(17) 0.0285(5) Uani 1 1 d . . . . .
H01A H 0.5767 0.0305 0.8752 0.043 Uiso 1 1 calc GR . . . .
H01B H 0.4760 -0.0467 0.9323 0.043 Uiso 1 1 calc GR . . . .
H01C H 0.4292 0.0907 0.9138 0.043 Uiso 1 1 calc GR . . . .
C011 C 0.6245(3) 0.3102(2) 0.94598(17) 0.0293(5) Uani 1 1 d . . . . .
H01D H 0.5599 0.2823 0.9383 0.044 Uiso 1 1 calc GR . . . .
H01E H 0.6002 0.3188 1.0086 0.044 Uiso 1 1 calc GR . . . .
H01F H 0.7078 0.2548 0.9339 0.044 Uiso 1 1 calc GR . . . .
C012 C 1.1500(3) 0.2704(3) 0.4980(2) 0.0361(6) Uani 1 1 d . . . . .
H01G H 1.1293 0.3455 0.4562 0.054 Uiso 1 1 calc GR . . . .
H01H H 1.2425 0.2370 0.4805 0.054 Uiso 1 1 calc GR . . . .
H01I H 1.1233 0.2802 0.5604 0.054 Uiso 1 1 calc GR . . . .
C1 C 0.8455(2) 0.3642(2) 0.42782(16) 0.0257(5) Uani 1 1 d . . . . .
C014 C 0.9298(3) 0.4497(2) 0.37864(19) 0.0341(6) Uani 1 1 d . . . . .
H01J H 0.9359 0.4839 0.4230 0.051 Uiso 1 1 calc GR . . . .
H01K H 0.8920 0.5106 0.3329 0.051 Uiso 1 1 calc GR . . . .
H01L H 1.0155 0.4094 0.3485 0.051 Uiso 1 1 calc GR . . . .
C015 C 0.0027(3) 0.0450(2) 1.02053(19) 0.0338(6) Uani 1 1 d . . . . .
H01 H -0.0480 0.0321 1.0853 0.041 Uiso 1 1 calc R . . . .
H H -0.0379 0.1222 0.9883 0.041 Uiso 1 1 calc R . . . .
C016 C 0.8423(3) 0.3011(3) 0.36175(19) 0.0346(6) Uani 1 1 d . . . . .
H01M H 0.9291 0.2576 0.3367 0.052 Uiso 1 1 calc GR . . . .
H01N H 0.8094 0.3575 0.3119 0.052 Uiso 1 1 calc GR . . . .
H01O H 0.7866 0.2480 0.3946 0.052 Uiso 1 1 calc GR . . . .
C017 C 1.1092(2) 0.0744(3) 0.5615(2) 0.0320(6) Uani 1 1 d . . . . .
H01P H 1.0855 0.0876 0.6227 0.048 Uiso 1 1 calc GR . . . .
H01Q H 1.2008 0.0378 0.5437 0.048 Uiso 1 1 calc GR . . . .
H01R H 1.0601 0.0240 0.5619 0.048 Uiso 1 1 calc GR . . . .
C018 C 0.4564(3) 0.2343(3) 0.56739(19) 0.0315(6) Uani 1 1 d . . . . .
H01S H 0.3696 0.2821 0.5681 0.047 Uiso 1 1 calc GR . . . .
H01T H 0.4962 0.2095 0.5099 0.047 Uiso 1 1 calc GR . . . .
H01U H 0.5074 0.2791 0.5728 0.047 Uiso 1 1 calc GR . . . .
C019 C 0.7086(3) 0.4334(3) 0.46312(19) 0.0341(6) Uani 1 1 d . . . . .
H01V H 0.6538 0.3804 0.5003 0.051 Uiso 1 1 calc GR . . . .
H01W H 0.6755 0.4832 0.4113 0.051 Uiso 1 1 calc GR . . . .
H01X H 0.7090 0.4810 0.5004 0.051 Uiso 1 1 calc GR . . . .
C01A C 0.1377(3) 0.0437(3) 1.0154(2) 0.0352(6) Uani 1 1 d . . . . .
H0AA H 0.1902 0.0509 0.9512 0.042 Uiso 1 1 calc R . . . .
HA H 0.1760 -0.0314 1.0516 0.042 Uiso 1 1 calc R . . . .
C01B C 0.1422(3) 0.1399(3) 1.0506(2) 0.0384(6) Uani 1 1 d . . . . .
H1AA H 0.1120 0.2146 1.0115 0.058 Uiso 1 1 calc GR . . . .
HB H 0.2304 0.1315 1.0498 0.058 Uiso 1 1 calc GR . . . .
HC H 0.0871 0.1356 1.1132 0.058 Uiso 1 1 calc GR . . . .
C01C C 0.3323(3) -0.1418(3) 0.7155(3) 0.0416(7) Uani 1 1 d . . . . .
H01Y H 0.2399 -0.1230 0.7443 0.062 Uiso 1 1 calc GR . . . .
HD H 0.3720 -0.2173 0.7489 0.062 Uiso 1 1 calc GR . . . .
HE H 0.3479 -0.1438 0.6521 0.062 Uiso 1 1 calc GR . . . .
C01D C 0.7074(3) 0.7007(3) 0.8741(2) 0.0378(6) Uani 1 1 d . . . . .
H01Z H 0.7949 0.7056 0.8386 0.057 Uiso 1 1 calc GR . . . .
HF H 0.7028 0.6751 0.9393 0.057 Uiso 1 1 calc GR . . . .
HG H 0.6485 0.7766 0.8620 0.057 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
Co0A P4 2.3459(7) . ?
Co0A P1 2.3327(7) . ?
Co0A P3 2.3211(7) . ?
Co0A P2 2.3251(7) . ?
Co0A N1 1.9247(19) . ?
Co0A N2 1.924(2) . ?
P5 P4 2.1634(8) . ?
P5 P1 2.1626(8) . ?
P5 C2 1.897(2) . ?
P5 C1 1.888(3) . ?
P4 P3 2.1573(8) . ?
P1 P2 2.1641(9) . ?
P3 P2 2.1310(9) . ?
N1 C00A 1.426(3) . ?
N1 C3 1.336(3) . ?
N2 C4 1.325(3) . ?
N2 C00B 1.436(3) . ?
C4 C3 1.414(3) . ?
C4 C00G 1.469(3) . ?
C00A C00D 1.408(3) . ?
C00A C00K 1.409(3) . ?
C00B C00F 1.403(3) . ?
C00B C00J 1.398(3) . ?
C3 C00E 1.467(3) . ?
C00D C00S 1.392(4) . ?
C00D C018 1.494(4) . ?
C00E C00H 1.427(4) . ?
C00E C00P 1.375(3) . ?
C00F C00L 1.394(4) . ?
C00F C00Y 1.493(3) . ?
C00G C00H 1.430(3) . ?
C00G C00O 1.372(4) . ?
C00H C00I 1.386(3) . ?
C00I C00N 1.425(3) . ?
C00I C00Q 1.426(4) . ?
C00J C00M 1.395(4) . ?
C00J C011 1.506(4) . ?
C00K C00T 1.386(4) . ?
C00K C010 1.506(3) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.392(4) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.394(4) . ?
C00N H00N 0.9500 . ?
C00N C00Z 1.373(4) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.422(3) . ?
C00P H00P 0.9500 . ?
C00P C00Z 1.422(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.376(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00W 1.388(4) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.393(4) . ?
C00U C01D 1.508(4) . ?
C00V H00A 0.9800 . ?
C00V H00B 0.9800 . ?
C00V H00C 0.9800 . ?
C00V C2 1.530(4) . ?
C00W C01C 1.512(4) . ?
C2 C012 1.531(4) . ?
C2 C017 1.534(4) . ?
C00Y H00D 0.9800 . ?
C00Y H00E 0.9800 . ?
C00Y H00F 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C1 C014 1.531(4) . ?
C1 C016 1.539(4) . ?
C1 C019 1.535(4) . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 C015 1.518(6) 2_557 ?
C015 H01 0.9900 . ?
C015 H 0.9900 . ?
C015 C01A 1.522(4) . ?
C016 H01M 0.9800 . ?
C016 H01N 0.9800 . ?
C016 H01O 0.9800 . ?
C017 H01P 0.9800 . ?
C017 H01Q 0.9800 . ?
C017 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C018 H01T 0.9800 . ?
C018 H01U 0.9800 . ?
C019 H01V 0.9800 . ?
C019 H01W 0.9800 . ?
C019 H01X 0.9800 . ?
C01A H0AA 0.9900 . ?
C01A HA 0.9900 . ?
C01A C01B 1.524(4) . ?
C01B H1AA 0.9800 . ?
C01B HB 0.9800 . ?
C01B HC 0.9800 . ?
C01C H01Y 0.9800 . ?
C01C HD 0.9800 . ?
C01C HE 0.9800 . ?
C01D H01Z 0.9800 . ?
C01D HF 0.9800 . ?
C01D HG 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 Co0A P4 85.60(2) . . ?
P3 Co0A P4 55.06(2) . . ?
P3 Co0A P1 93.68(2) . . ?
P3 Co0A P2 54.60(2) . . ?
P2 Co0A P4 92.36(2) . . ?
P2 Co0A P1 55.37(2) . . ?
N1 Co0A P4 91.92(6) . . ?
N1 Co0A P1 158.93(6) . . ?
N1 Co0A P3 102.03(6) . . ?
N1 Co0A P2 145.70(6) . . ?
N2 Co0A P4 159.60(6) . . ?
N2 Co0A P1 91.60(6) . . ?
N2 Co0A P3 145.34(6) . . ?
N2 Co0A P2 102.65(6) . . ?
N2 Co0A N1 83.46(9) . . ?
P1 P5 P4 94.58(3) . . ?
C2 P5 P4 120.00(8) . . ?
C2 P5 P1 114.78(9) . . ?
C1 P5 P4 106.22(8) . . ?
C1 P5 P1 108.27(9) . . ?
C1 P5 C2 111.38(12) . . ?
P5 P4 Co0A 89.35(3) . . ?
P3 P4 Co0A 61.89(2) . . ?
P3 P4 P5 101.93(3) . . ?
P5 P1 Co0A 89.72(3) . . ?
P5 P1 P2 100.66(3) . . ?
P2 P1 Co0A 62.14(2) . . ?
P4 P3 Co0A 63.05(2) . . ?
P2 P3 Co0A 62.80(2) . . ?
P2 P3 P4 103.61(3) . . ?
P1 P2 Co0A 62.49(2) . . ?
P3 P2 Co0A 62.60(2) . . ?
P3 P2 P1 104.44(3) . . ?
C00A N1 Co0A 131.72(16) . . ?
C3 N1 Co0A 112.47(16) . . ?
C3 N1 C00A 115.68(19) . . ?
C4 N2 Co0A 112.66(16) . . ?
C4 N2 C00B 116.4(2) . . ?
C00B N2 Co0A 130.97(15) . . ?
N2 C4 C3 115.8(2) . . ?
N2 C4 C00G 135.5(2) . . ?
C3 C4 C00G 108.7(2) . . ?
C00D C00A N1 120.6(2) . . ?
C00D C00A C00K 120.4(2) . . ?
C00K C00A N1 118.7(2) . . ?
C00F C00B N2 119.2(2) . . ?
C00J C00B N2 119.4(2) . . ?
C00J C00B C00F 121.3(2) . . ?
N1 C3 C4 115.3(2) . . ?
N1 C3 C00E 135.4(2) . . ?
C4 C3 C00E 109.3(2) . . ?
C00A C00D C018 121.2(2) . . ?
C00S C00D C00A 118.6(2) . . ?
C00S C00D C018 120.0(2) . . ?
C00H C00E C3 104.8(2) . . ?
C00P C00E C3 137.1(2) . . ?
C00P C00E C00H 118.1(2) . . ?
C00B C00F C00Y 120.9(2) . . ?
C00L C00F C00B 118.5(2) . . ?
C00L C00F C00Y 120.5(2) . . ?
C00H C00G C4 105.0(2) . . ?
C00O C00G C4 136.6(2) . . ?
C00O C00G C00H 118.4(2) . . ?
C00E C00H C00G 112.2(2) . . ?
C00I C00H C00E 124.2(2) . . ?
C00I C00H C00G 123.6(2) . . ?
C00H C00I C00N 116.4(2) . . ?
C00H C00I C00Q 116.8(2) . . ?
C00N C00I C00Q 126.8(2) . . ?
C00B C00J C011 122.3(2) . . ?
C00M C00J C00B 117.9(2) . . ?
C00M C00J C011 119.8(2) . . ?
C00A C00K C010 120.8(2) . . ?
C00T C00K C00A 118.5(2) . . ?
C00T C00K C010 120.6(2) . . ?
C00F C00L H00L 119.1 . . ?
C00U C00L C00F 121.8(2) . . ?
C00U C00L H00L 119.1 . . ?
C00J C00M H00M 118.8 . . ?
C00U C00M C00J 122.4(2) . . ?
C00U C00M H00M 118.8 . . ?
C00I C00N H00N 120.0 . . ?
C00Z C00N C00I 120.0(2) . . ?
C00Z C00N H00N 120.0 . . ?
C00G C00O H00O 120.6 . . ?
C00G C00O C00R 118.8(2) . . ?
C00R C00O H00O 120.6 . . ?
C00E C00P H00P 120.7 . . ?
C00E C00P C00Z 118.6(2) . . ?
C00Z C00P H00P 120.7 . . ?
C00I C00Q H00Q 120.0 . . ?
C00R C00Q C00I 120.0(2) . . ?
C00R C00Q H00Q 120.0 . . ?
C00O C00R H00R 118.8 . . ?
C00Q C00R C00O 122.4(2) . . ?
C00Q C00R H00R 118.8 . . ?
C00D C00S H00S 119.0 . . ?
C00W C00S C00D 122.0(2) . . ?
C00W C00S H00S 119.0 . . ?
C00K C00T H00T 118.9 . . ?
C00K C00T C00W 122.2(2) . . ?
C00W C00T H00T 118.9 . . ?
C00L C00U C00M 117.9(2) . . ?
C00L C00U C01D 121.0(3) . . ?
C00M C00U C01D 121.0(2) . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
C2 C00V H00A 109.5 . . ?
C2 C00V H00B 109.5 . . ?
C2 C00V H00C 109.5 . . ?
C00S C00W C00T 118.2(2) . . ?
C00S C00W C01C 120.8(3) . . ?
C00T C00W C01C 120.9(3) . . ?
C00V C2 P5 112.92(18) . . ?
C00V C2 C012 110.6(2) . . ?
C00V C2 C017 107.9(2) . . ?
C012 C2 P5 107.81(18) . . ?
C012 C2 C017 108.8(2) . . ?
C017 C2 P5 108.77(17) . . ?
C00F C00Y H00D 109.5 . . ?
C00F C00Y H00E 109.5 . . ?
C00F C00Y H00F 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
C00N C00Z C00P 122.7(2) . . ?
C00N C00Z H00Z 118.7 . . ?
C00P C00Z H00Z 118.7 . . ?
C00K C010 H01A 109.5 . . ?
C00K C010 H01B 109.5 . . ?
C00K C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00J C011 H01D 109.5 . . ?
C00J C011 H01E 109.5 . . ?
C00J C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C2 C012 H01G 109.5 . . ?
C2 C012 H01H 109.5 . . ?
C2 C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C014 C1 P5 110.72(19) . . ?
C014 C1 C016 111.1(2) . . ?
C014 C1 C019 107.5(2) . . ?
C016 C1 P5 110.89(18) . . ?
C019 C1 P5 108.91(17) . . ?
C019 C1 C016 107.6(2) . . ?
C1 C014 H01J 109.5 . . ?
C1 C014 H01K 109.5 . . ?
C1 C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C015 C015 H01 108.8 2_557 . ?
C015 C015 H 108.8 2_557 . ?
C015 C015 C01A 113.8(3) 2_557 . ?
H01 C015 H 107.7 . . ?
C01A C015 H01 108.8 . . ?
C01A C015 H 108.8 . . ?
C1 C016 H01M 109.5 . . ?
C1 C016 H01N 109.5 . . ?
C1 C016 H01O 109.5 . . ?
H01M C016 H01N 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
C2 C017 H01P 109.5 . . ?
C2 C017 H01Q 109.5 . . ?
C2 C017 H01R 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
C00D C018 H01S 109.5 . . ?
C00D C018 H01T 109.5 . . ?
C00D C018 H01U 109.5 . . ?
H01S C018 H01T 109.5 . . ?
H01S C018 H01U 109.5 . . ?
H01T C018 H01U 109.5 . . ?
C1 C019 H01V 109.5 . . ?
C1 C019 H01W 109.5 . . ?
C1 C019 H01X 109.5 . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
C015 C01A H0AA 108.9 . . ?
C015 C01A HA 108.9 . . ?
C015 C01A C01B 113.2(3) . . ?
H0AA C01A HA 107.8 . . ?
C01B C01A H0AA 108.9 . . ?
C01B C01A HA 108.9 . . ?
C01A C01B H1AA 109.5 . . ?
C01A C01B HB 109.5 . . ?
C01A C01B HC 109.5 . . ?
H1AA C01B HB 109.5 . . ?
H1AA C01B HC 109.5 . . ?
HB C01B HC 109.5 . . ?
C00W C01C H01Y 109.5 . . ?
C00W C01C HD 109.5 . . ?
C00W C01C HE 109.5 . . ?
H01Y C01C HD 109.5 . . ?
H01Y C01C HE 109.5 . . ?
HD C01C HE 109.5 . . ?
C00U C01D H01Z 109.5 . . ?
C00U C01D HF 109.5 . . ?
C00U C01D HG 109.5 . . ?
H01Z C01D HF 109.5 . . ?
H01Z C01D HG 109.5 . . ?
HF C01D HG 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.821
_oxdiff_exptl_absorpt_empirical_full_min 0.601
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3c_[MesBIAN)Co(P5)(Cy)2]
_database_code_depnum_ccdc_archive 'CCDC 1861831'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[MesBIANCoP5Cy2]'
_chemical_formula_moiety         'C42 H50 Co N2 P5, C3 H7'
_chemical_formula_sum            'C45 H57 Co N2 P5'
_chemical_formula_weight         839.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H57 Co N2 P5 '
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                   11.0975(4)
_cell_length_b                   12.9085(8)
_cell_length_c                   16.7384(9)
_cell_angle_alpha                68.191(5)
_cell_angle_beta                 88.775(4)
_cell_angle_gamma                72.802(4)
_cell_volume                     2116.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8063
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.5950
_cell_measurement_theta_min      3.8440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.220
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            violet
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 10 0.0566
-5 2 7 0.0997
-2 1 -8 0.0210
6 0 -5 0.0594
3 7 9 0.0469
-2 -7 -9 0.0132
-3 -8 -8 0.0199
6 -2 0 0.0733
-7 -3 -2 0.0667
0 8 1 0.0147
2 -1 9 0.0419
0 -7 1 0.0279

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.046
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
1.0000 0.9999 9.9997 0.7430 0.5134 -0.3609
-5.0000 2.0000 6.9999 0.5855 0.4637 0.6415
-2.0000 1.0001 -7.9998 -0.7077 -0.2560 0.5709
6.0000 -0.0001 -5.0000 -0.6110 -0.2032 -0.7172
3.0000 6.9999 8.9996 0.0973 0.9961 -0.2494
-2.0000 -7.0000 -8.9996 -0.1277 -0.9946 0.1066
-3.0000 -7.9999 -7.9996 0.0716 -1.0407 0.1599
6.0000 -2.0001 -0.0001 -0.0163 -0.1648 -0.9800
-7.0000 -2.9999 -1.9997 0.2914 -0.3568 0.8711
0.0000 8.0000 0.9998 -0.5799 0.7386 0.4643
2.0000 -1.0001 8.9997 0.7933 0.2984 -0.5988
-0.0000 -7.0000 1.0001 0.6681 -0.5667 -0.4587

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19056
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.050
_diffrn_reflns_theta_min         3.839
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 115.00   1.00   10.00    --   42.25  57.00 -60.00  101
  2  ω    -20.00  83.00   1.00   10.00    --   42.25 -99.00  60.00  103
  3  ω    -30.00  70.00   1.00   10.00    --   42.25 -57.00 150.00  100
  4  ω     33.00  77.00   1.00   40.00    --  106.43 -45.00 120.00   44
  5  ω     24.00 109.00   1.00   40.00    --  106.43 -94.00 -90.00   85
  6  ω     30.00 139.00   1.00   40.00    --  106.43 -77.00  90.00  109
  7  ω     25.00 158.00   1.00   40.00    --  106.43 -15.00-150.00  133
  8  ω     24.00 109.00   1.00   40.00    --  106.43 -94.00 -30.00   85
  9  ω     30.00  69.00   1.00   40.00    --  106.43 -30.00  30.00   39
 10  ω     33.00  77.00   1.00   40.00    --  106.43 -45.00   0.00   44
 11  ω     33.00 121.00   1.00   40.00    --  106.43-125.00 -90.00   88
 12  ω     24.00 109.00   1.00   40.00    --  106.43 -94.00  30.00   85
 13  ω     78.00 158.00   1.00   40.00    --  106.43  30.00-120.00   80
 14  ω     78.00 158.00   1.00   40.00    --  106.43  30.00 150.00   80
 15  ω     14.00 115.00   1.00   10.00    --   42.25  57.00  90.00  101
 16  ω     10.00 118.00   1.00   10.00    --   42.25  77.00   0.00  108
 17  ω     14.00 115.00   1.00   10.00    --   42.25  57.00-180.00  101
 18  ω     54.00  83.00   1.00   40.00    --  106.43  15.00  60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304408000
_diffrn_orient_matrix_UB_12      -0.0831984000
_diffrn_orient_matrix_UB_13      0.0856686000
_diffrn_orient_matrix_UB_21      0.0015460000
_diffrn_orient_matrix_UB_22      0.0870206000
_diffrn_orient_matrix_UB_23      0.0424868000
_diffrn_orient_matrix_UB_31      -0.1428307000
_diffrn_orient_matrix_UB_32      0.0615297000
_diffrn_orient_matrix_UB_33      -0.0279605000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6914
_reflns_number_total             8231
_reflns_odcompleteness_completeness 99.14
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         0.564
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.071
_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     485
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.087
_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)+(0.0250P)²+4.2914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1170
_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 Ternary CH refined with riding coordinates:
 C00F(H00F), C00W(H00W)
2.b Secondary CH2 refined with riding coordinates:
 C00Q(H00D,H00E), C00T(H00G,H00H), C00Y(H00I,H00K), C010(H01A,H01B), C011(H01C,
 H01D), C014(H01E,H01F), C017(H01J,H01K), C018(H01L,H01M), C01B(H01T,H01U),
 C01D(H01Y,H), C01E(H01,HA), C01F(H0AA,HB)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R), C00U(H00U),
 C00V(H00V), C00Z(H00Z), C013(H013), C016(H016)
2.d Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C015(H01G,H01H,H01I), C019(H01N,H01O,H01P), C01A(H01Q,
 H01R,H01S), C01C(H01V,H01W,H01X), C01G(H01Z,HC,HD), C01H(H1AA,HE,HF)
;
_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
Co01 Co 0.57832(5) 0.46979(4) 0.27266(3) 0.01550(12) Uani 1 1 d . . . . .
P002 P 0.47334(8) 0.71001(7) 0.28634(5) 0.01663(17) Uani 1 1 d . . . . .
P003 P 0.60458(8) 0.65730(7) 0.20187(5) 0.01958(17) Uani 1 1 d . . . . .
P004 P 0.46054(8) 0.54089(7) 0.36991(5) 0.01847(17) Uani 1 1 d . . . . .
P005 P 0.74964(8) 0.52738(7) 0.29882(6) 0.02180(18) Uani 1 1 d . . . . .
P006 P 0.65617(8) 0.44802(7) 0.40861(5) 0.02175(18) Uani 1 1 d . . . . .
N007 N 0.6818(2) 0.3357(2) 0.24990(17) 0.0169(5) Uani 1 1 d . . . . .
N008 N 0.4450(2) 0.4503(2) 0.21551(17) 0.0165(5) Uani 1 1 d . . . . .
C009 C 0.5221(3) 0.2147(3) 0.1375(2) 0.0185(6) Uani 1 1 d . . . . .
C00A C 0.6144(3) 0.2969(3) 0.20935(19) 0.0171(6) Uani 1 1 d . . . . .
C00B C 0.2243(3) 0.4892(3) 0.2499(2) 0.0195(7) Uani 1 1 d . . . . .
C00C C 0.3140(3) 0.5183(3) 0.19235(19) 0.0158(6) Uani 1 1 d . . . . .
C00D C 0.4228(3) 0.3121(3) 0.1419(2) 0.0180(6) Uani 1 1 d . . . . .
C00E C 0.4836(3) 0.3613(3) 0.1890(2) 0.0173(6) Uani 1 1 d . . . . .
C00F C 0.3173(3) 0.7899(3) 0.2233(2) 0.0191(6) Uani 1 1 d . . . . .
H00F H 0.2935 0.7347 0.2024 0.023 Uiso 1 1 calc R . . . .
C00G C 0.8160(3) 0.2773(3) 0.2674(2) 0.0185(6) Uani 1 1 d . . . . .
C00H C 0.8975(3) 0.3190(3) 0.2078(2) 0.0220(7) Uani 1 1 d . . . . .
C00I C 0.2770(3) 0.6092(3) 0.1106(2) 0.0182(6) Uani 1 1 d . . . . .
C00J C 0.1483(3) 0.6737(3) 0.0896(2) 0.0228(7) Uani 1 1 d . . . . .
H00J H 0.1218 0.7359 0.0346 0.027 Uiso 1 1 calc R . . . .
C00K C 0.5052(3) 0.1440(3) 0.0957(2) 0.0228(7) Uani 1 1 d . . . . .
C00L C 0.6406(3) 0.2023(3) 0.17678(19) 0.0185(6) Uani 1 1 d . . . . .
C00M C 0.7452(3) 0.1142(3) 0.1751(2) 0.0223(7) Uani 1 1 d . . . . .
H00M H 0.8262 0.1035 0.2002 0.027 Uiso 1 1 calc R . . . .
C00N C 0.3042(3) 0.3378(3) 0.1029(2) 0.0223(7) Uani 1 1 d . . . . .
H00N H 0.2360 0.4017 0.1046 0.027 Uiso 1 1 calc R . . . .
C00O C 0.2619(3) 0.3850(3) 0.3341(2) 0.0244(7) Uani 1 1 d . . . . .
H00A H 0.3295 0.3215 0.3264 0.037 Uiso 1 1 calc GR . . . .
H00B H 0.1884 0.3581 0.3530 0.037 Uiso 1 1 calc GR . . . .
H00C H 0.2925 0.4072 0.3780 0.037 Uiso 1 1 calc GR . . . .
C00P C 0.0978(3) 0.5567(3) 0.2257(2) 0.0218(7) Uani 1 1 d . . . . .
H00P H 0.0366 0.5386 0.2646 0.026 Uiso 1 1 calc R . . . .
C00Q C 0.5097(3) 0.8523(3) 0.4696(2) 0.0256(7) Uani 1 1 d . . . . .
H00D H 0.5006 0.8221 0.5323 0.031 Uiso 1 1 calc R . . . .
H00E H 0.4454 0.9303 0.4424 0.031 Uiso 1 1 calc R . . . .
C00R C 1.0266(3) 0.2624(3) 0.2273(2) 0.0268(7) Uani 1 1 d . . . . .
H00R H 1.0828 0.2914 0.1879 0.032 Uiso 1 1 calc R . . . .
C00S C 1.0766(3) 0.1644(3) 0.3028(2) 0.0262(7) Uani 1 1 d . . . . .
C00T C 0.4856(3) 0.7690(3) 0.4310(2) 0.0231(7) Uani 1 1 d . . . . .
H00G H 0.3970 0.7680 0.4371 0.028 Uiso 1 1 calc R . . . .
H00H H 0.5424 0.6885 0.4634 0.028 Uiso 1 1 calc R . . . .
C00U C 0.6147(4) 0.0527(3) 0.0960(2) 0.0266(8) Uani 1 1 d . . . . .
H00U H 0.6089 0.0006 0.0694 0.032 Uiso 1 1 calc R . . . .
C00V C 0.7285(4) 0.0396(3) 0.1346(2) 0.0265(8) Uani 1 1 d . . . . .
H00V H 0.8001 -0.0226 0.1343 0.032 Uiso 1 1 calc R . . . .
C00W C 0.5088(3) 0.8067(3) 0.3349(2) 0.0192(6) Uani 1 1 d . . . . .
H00W H 0.4489 0.8874 0.3039 0.023 Uiso 1 1 calc R . . . .
C00X C 0.0583(3) 0.6500(3) 0.1462(2) 0.0231(7) Uani 1 1 d . . . . .
C00Y C 0.3231(3) 0.8950(3) 0.1433(2) 0.0247(7) Uani 1 1 d . . . . .
H00I H 0.3863 0.8679 0.1069 0.030 Uiso 1 1 calc R . . . .
H00K H 0.3504 0.9502 0.1613 0.030 Uiso 1 1 calc R . . . .
C00Z C 0.9934(3) 0.1225(3) 0.3592(2) 0.0259(7) Uani 1 1 d . . . . .
H00Z H 1.0262 0.0541 0.4101 0.031 Uiso 1 1 calc R . . . .
C010 C 0.2142(3) 0.8253(3) 0.2794(2) 0.0235(7) Uani 1 1 d . . . . .
H01A H 0.2090 0.7543 0.3280 0.028 Uiso 1 1 calc R . . . .
H01B H 0.2366 0.8769 0.3040 0.028 Uiso 1 1 calc R . . . .
C011 C 0.6438(3) 0.8148(3) 0.3239(2) 0.0249(7) Uani 1 1 d . . . . .
H01C H 0.7060 0.7364 0.3545 0.030 Uiso 1 1 calc R . . . .
H01D H 0.6574 0.8409 0.2618 0.030 Uiso 1 1 calc R . . . .
C012 C 0.8629(3) 0.1777(3) 0.3434(2) 0.0212(7) Uani 1 1 d . . . . .
C013 C 0.3814(4) 0.1732(3) 0.0556(2) 0.0278(8) Uani 1 1 d . . . . .
H013 H 0.3649 0.1282 0.0258 0.033 Uiso 1 1 calc R . . . .
C014 C 0.6422(3) 0.8649(3) 0.4556(2) 0.0254(7) Uani 1 1 d . . . . .
H01E H 0.6518 0.9245 0.4768 0.030 Uiso 1 1 calc R . . . .
H01F H 0.7067 0.7892 0.4894 0.030 Uiso 1 1 calc R . . . .
C015 C 0.3712(3) 0.6359(3) 0.0468(2) 0.0278(8) Uani 1 1 d . . . . .
H01G H 0.4456 0.6383 0.0758 0.042 Uiso 1 1 calc GR . . . .
H01H H 0.3324 0.7122 -0.0001 0.042 Uiso 1 1 calc GR . . . .
H01I H 0.3974 0.5748 0.0229 0.042 Uiso 1 1 calc GR . . . .
C016 C 0.2861(4) 0.2661(3) 0.0598(2) 0.0268(7) Uani 1 1 d . . . . .
H016 H 0.2042 0.2836 0.0328 0.032 Uiso 1 1 calc R . . . .
C017 C 0.1931(3) 0.9584(3) 0.0907(2) 0.0281(8) Uani 1 1 d . . . . .
H01J H 0.1975 1.0288 0.0411 0.034 Uiso 1 1 calc R . . . .
H01K H 0.1703 0.9058 0.0674 0.034 Uiso 1 1 calc R . . . .
C018 C 0.0915(4) 0.9950(3) 0.1457(3) 0.0320(8) Uani 1 1 d . . . . .
H01L H 0.0081 1.0323 0.1107 0.038 Uiso 1 1 calc R . . . .
H01M H 0.1100 1.0535 0.1644 0.038 Uiso 1 1 calc R . . . .
C019 C 0.8470(4) 0.4216(3) 0.1233(2) 0.0293(8) Uani 1 1 d . . . . .
H01N H 0.8039 0.3981 0.0856 0.044 Uiso 1 1 calc GR . . . .
H01O H 0.9174 0.4469 0.0951 0.044 Uiso 1 1 calc GR . . . .
H01P H 0.7868 0.4866 0.1342 0.044 Uiso 1 1 calc GR . . . .
C01A C 0.7742(4) 0.1319(3) 0.4066(2) 0.0279(8) Uani 1 1 d . . . . .
H01Q H 0.7328 0.1899 0.4312 0.042 Uiso 1 1 calc GR . . . .
H01R H 0.8223 0.0583 0.4530 0.042 Uiso 1 1 calc GR . . . .
H01S H 0.7098 0.1176 0.3765 0.042 Uiso 1 1 calc GR . . . .
C01B C 0.0854(3) 0.8898(3) 0.2250(3) 0.0302(8) Uani 1 1 d . . . . .
H01T H 0.0587 0.8350 0.2063 0.036 Uiso 1 1 calc R . . . .
H01U H 0.0212 0.9168 0.2609 0.036 Uiso 1 1 calc R . . . .
C01C C -0.0791(3) 0.7230(3) 0.1235(3) 0.0316(8) Uani 1 1 d . . . . .
H01V H -0.0882 0.7915 0.0698 0.047 Uiso 1 1 calc GR . . . .
H01W H -0.1094 0.7493 0.1703 0.047 Uiso 1 1 calc GR . . . .
H01X H -0.1292 0.6758 0.1157 0.047 Uiso 1 1 calc GR . . . .
C01D C 0.6645(4) 0.9015(3) 0.3602(2) 0.0285(8) Uani 1 1 d . . . . .
H01Y H 0.7523 0.9050 0.3534 0.034 Uiso 1 1 calc R . . . .
H H 0.6057 0.9809 0.3272 0.034 Uiso 1 1 calc R . . . .
C01E C 0.9650(4) 0.3501(4) 0.5536(3) 0.0384(9) Uani 1 1 d . . . . .
H01 H 1.0096 0.3221 0.6119 0.046 Uiso 1 1 calc R . . . .
HA H 0.8737 0.3850 0.5570 0.046 Uiso 1 1 calc R . . . .
C01F C 1.0149(4) 0.4443(4) 0.4908(3) 0.0337(9) Uani 1 1 d . . . . .
H0AA H 0.9782 0.4649 0.4315 0.040 Uiso 1 1 calc R . . . .
HB H 1.1080 0.4116 0.4927 0.040 Uiso 1 1 calc R . . . .
C01G C 1.2183(4) 0.1055(4) 0.3231(3) 0.0382(10) Uani 1 1 d . . . . .
H01Z H 1.2575 0.1114 0.2692 0.057 Uiso 1 1 calc GR . . . .
HC H 1.2353 0.0227 0.3606 0.057 Uiso 1 1 calc GR . . . .
HD H 1.2538 0.1444 0.3526 0.057 Uiso 1 1 calc GR . . . .
C01H C 0.9827(4) 0.2461(4) 0.5274(3) 0.0425(10) Uani 1 1 d . . . . .
H1AA H 0.9366 0.2729 0.4705 0.064 Uiso 1 1 calc GR . . . .
HE H 0.9498 0.1880 0.5701 0.064 Uiso 1 1 calc GR . . . .
HF H 1.0731 0.2105 0.5247 0.064 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
Co01 P003 2.3704(10) . ?
Co01 P004 2.3473(9) . ?
Co01 P005 2.3393(10) . ?
Co01 P006 2.3385(10) . ?
Co01 N007 1.938(3) . ?
Co01 N008 1.904(3) . ?
P002 P003 2.1504(11) . ?
P002 P004 2.1561(11) . ?
P002 C00F 1.841(3) . ?
P002 C00W 1.852(3) . ?
P003 P005 2.1285(12) . ?
P004 P006 2.1246(12) . ?
P005 P006 2.1566(12) . ?
N007 C00A 1.329(4) . ?
N007 C00G 1.436(4) . ?
N008 C00C 1.432(4) . ?
N008 C00E 1.334(4) . ?
C009 C00D 1.430(4) . ?
C009 C00K 1.394(4) . ?
C009 C00L 1.422(5) . ?
C00A C00E 1.418(4) . ?
C00A C00L 1.467(4) . ?
C00B C00C 1.404(4) . ?
C00B C00O 1.502(4) . ?
C00B C00P 1.389(5) . ?
C00C C00I 1.402(4) . ?
C00D C00E 1.460(4) . ?
C00D C00N 1.373(5) . ?
C00F H00F 1.0000 . ?
C00F C00Y 1.529(4) . ?
C00F C010 1.538(4) . ?
C00G C00H 1.397(5) . ?
C00G C012 1.400(4) . ?
C00H C00R 1.385(5) . ?
C00H C019 1.508(5) . ?
C00I C00J 1.399(5) . ?
C00I C015 1.499(5) . ?
C00J H00J 0.9500 . ?
C00J C00X 1.382(5) . ?
C00K C00U 1.420(5) . ?
C00K C013 1.422(5) . ?
C00L C00M 1.372(5) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.421(5) . ?
C00N H00N 0.9500 . ?
C00N C016 1.424(5) . ?
C00O H00A 0.9800 . ?
C00O H00B 0.9800 . ?
C00O H00C 0.9800 . ?
C00P H00P 0.9500 . ?
C00P C00X 1.391(5) . ?
C00Q H00D 0.9900 . ?
C00Q H00E 0.9900 . ?
C00Q C00T 1.528(5) . ?
C00Q C014 1.531(5) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.389(5) . ?
C00S C00Z 1.384(5) . ?
C00S C01G 1.513(5) . ?
C00T H00G 0.9900 . ?
C00T H00H 0.9900 . ?
C00T C00W 1.538(4) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.367(5) . ?
C00V H00V 0.9500 . ?
C00W H00W 1.0000 . ?
C00W C011 1.535(5) . ?
C00X C01C 1.506(5) . ?
C00Y H00I 0.9900 . ?
C00Y H00K 0.9900 . ?
C00Y C017 1.531(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.393(5) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C01B 1.534(5) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C01D 1.529(5) . ?
C012 C01A 1.508(5) . ?
C013 H013 0.9500 . ?
C013 C016 1.367(5) . ?
C014 H01E 0.9900 . ?
C014 H01F 0.9900 . ?
C014 C01D 1.526(5) . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H016 0.9500 . ?
C017 H01J 0.9900 . ?
C017 H01K 0.9900 . ?
C017 C018 1.520(5) . ?
C018 H01L 0.9900 . ?
C018 H01M 0.9900 . ?
C018 C01B 1.523(5) . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C019 H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01A H01S 0.9800 . ?
C01B H01T 0.9900 . ?
C01B H01U 0.9900 . ?
C01C H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01C H01X 0.9800 . ?
C01D H01Y 0.9900 . ?
C01D H 0.9900 . ?
C01E H01 0.9900 . ?
C01E HA 0.9900 . ?
C01E C01F 1.521(6) . ?
C01E C01H 1.521(6) . ?
C01F C01F 1.522(8) 2_766 ?
C01F H0AA 0.9900 . ?
C01F HB 0.9900 . ?
C01G H01Z 0.9800 . ?
C01G HC 0.9800 . ?
C01G HD 0.9800 . ?
C01H H1AA 0.9800 . ?
C01H HE 0.9800 . ?
C01H HF 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
P004 Co01 P003 88.37(3) . . ?
P005 Co01 P003 53.73(3) . . ?
P005 Co01 P004 92.18(3) . . ?
P006 Co01 P003 93.81(3) . . ?
P006 Co01 P004 53.93(3) . . ?
P006 Co01 P005 54.91(3) . . ?
N007 Co01 P003 120.65(8) . . ?
N007 Co01 P004 147.94(8) . . ?
N007 Co01 P005 94.83(8) . . ?
N007 Co01 P006 106.67(8) . . ?
N008 Co01 P003 112.19(8) . . ?
N008 Co01 P004 98.51(8) . . ?
N008 Co01 P005 162.26(8) . . ?
N008 Co01 P006 142.40(8) . . ?
N008 Co01 N007 83.60(11) . . ?
P003 P002 P004 99.55(4) . . ?
C00F P002 P003 107.55(11) . . ?
C00F P002 P004 105.53(11) . . ?
C00F P002 C00W 106.87(14) . . ?
C00W P002 P003 117.09(11) . . ?
C00W P002 P004 119.25(11) . . ?
P002 P003 Co01 85.28(4) . . ?
P005 P003 Co01 62.39(3) . . ?
P005 P003 P002 97.76(5) . . ?
P002 P004 Co01 85.73(4) . . ?
P006 P004 Co01 62.83(3) . . ?
P006 P004 P002 99.78(5) . . ?
P003 P005 Co01 63.88(3) . . ?
P003 P005 P006 106.73(5) . . ?
P006 P005 Co01 62.53(3) . . ?
P004 P006 Co01 63.25(3) . . ?
P004 P006 P005 104.12(5) . . ?
P005 P006 Co01 62.56(3) . . ?
C00A N007 Co01 112.3(2) . . ?
C00A N007 C00G 117.4(3) . . ?
C00G N007 Co01 130.3(2) . . ?
C00C N008 Co01 131.1(2) . . ?
C00E N008 Co01 113.3(2) . . ?
C00E N008 C00C 115.5(3) . . ?
C00K C009 C00D 123.5(3) . . ?
C00K C009 C00L 124.1(3) . . ?
C00L C009 C00D 112.4(3) . . ?
N007 C00A C00E 115.5(3) . . ?
N007 C00A C00L 136.1(3) . . ?
C00E C00A C00L 108.4(3) . . ?
C00C C00B C00O 121.3(3) . . ?
C00P C00B C00C 118.4(3) . . ?
C00P C00B C00O 120.2(3) . . ?
C00B C00C N008 119.7(3) . . ?
C00I C00C N008 119.2(3) . . ?
C00I C00C C00B 121.1(3) . . ?
C009 C00D C00E 104.5(3) . . ?
C00N C00D C009 118.6(3) . . ?
C00N C00D C00E 136.8(3) . . ?
N008 C00E C00A 115.3(3) . . ?
N008 C00E C00D 135.1(3) . . ?
C00A C00E C00D 109.6(3) . . ?
P002 C00F H00F 107.1 . . ?
C00Y C00F P002 111.4(2) . . ?
C00Y C00F H00F 107.1 . . ?
C00Y C00F C010 112.0(3) . . ?
C010 C00F P002 111.7(2) . . ?
C010 C00F H00F 107.1 . . ?
C00H C00G N007 119.8(3) . . ?
C00H C00G C012 120.9(3) . . ?
C012 C00G N007 119.3(3) . . ?
C00G C00H C019 121.2(3) . . ?
C00R C00H C00G 118.5(3) . . ?
C00R C00H C019 120.3(3) . . ?
C00C C00I C015 121.4(3) . . ?
C00J C00I C00C 117.9(3) . . ?
C00J C00I C015 120.7(3) . . ?
C00I C00J H00J 118.9 . . ?
C00X C00J C00I 122.3(3) . . ?
C00X C00J H00J 118.9 . . ?
C009 C00K C00U 116.0(3) . . ?
C009 C00K C013 116.5(3) . . ?
C00U C00K C013 127.4(3) . . ?
C009 C00L C00A 105.1(3) . . ?
C00M C00L C009 118.6(3) . . ?
C00M C00L C00A 136.3(3) . . ?
C00L C00M H00M 121.1 . . ?
C00L C00M C00V 117.8(3) . . ?
C00V C00M H00M 121.1 . . ?
C00D C00N H00N 120.9 . . ?
C00D C00N C016 118.3(3) . . ?
C016 C00N H00N 120.9 . . ?
C00B C00O H00A 109.5 . . ?
C00B C00O H00B 109.5 . . ?
C00B C00O H00C 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00B C00O H00C 109.5 . . ?
C00B C00P H00P 119.0 . . ?
C00B C00P C00X 121.9(3) . . ?
C00X C00P H00P 119.0 . . ?
H00D C00Q H00E 107.9 . . ?
C00T C00Q H00D 109.3 . . ?
C00T C00Q H00E 109.3 . . ?
C00T C00Q C014 111.7(3) . . ?
C014 C00Q H00D 109.3 . . ?
C014 C00Q H00E 109.3 . . ?
C00H C00R H00R 119.0 . . ?
C00H C00R C00S 122.1(3) . . ?
C00S C00R H00R 119.0 . . ?
C00R C00S C01G 120.9(4) . . ?
C00Z C00S C00R 118.3(3) . . ?
C00Z C00S C01G 120.8(4) . . ?
C00Q C00T H00G 109.3 . . ?
C00Q C00T H00H 109.3 . . ?
C00Q C00T C00W 111.4(3) . . ?
H00G C00T H00H 108.0 . . ?
C00W C00T H00G 109.3 . . ?
C00W C00T H00H 109.3 . . ?
C00K C00U H00U 120.0 . . ?
C00V C00U C00K 120.0(3) . . ?
C00V C00U H00U 120.0 . . ?
C00M C00V H00V 118.3 . . ?
C00U C00V C00M 123.4(3) . . ?
C00U C00V H00V 118.3 . . ?
P002 C00W H00W 107.3 . . ?
C00T C00W P002 111.8(2) . . ?
C00T C00W H00W 107.3 . . ?
C011 C00W P002 112.9(2) . . ?
C011 C00W C00T 110.0(3) . . ?
C011 C00W H00W 107.3 . . ?
C00J C00X C00P 118.3(3) . . ?
C00J C00X C01C 121.5(3) . . ?
C00P C00X C01C 120.2(3) . . ?
C00F C00Y H00I 109.5 . . ?
C00F C00Y H00K 109.5 . . ?
C00F C00Y C017 110.5(3) . . ?
H00I C00Y H00K 108.1 . . ?
C017 C00Y H00I 109.5 . . ?
C017 C00Y H00K 109.5 . . ?
C00S C00Z H00Z 119.1 . . ?
C00S C00Z C012 121.8(3) . . ?
C012 C00Z H00Z 119.1 . . ?
C00F C010 H01A 109.6 . . ?
C00F C010 H01B 109.6 . . ?
H01A C010 H01B 108.1 . . ?
C01B C010 C00F 110.2(3) . . ?
C01B C010 H01A 109.6 . . ?
C01B C010 H01B 109.6 . . ?
C00W C011 H01C 109.6 . . ?
C00W C011 H01D 109.6 . . ?
H01C C011 H01D 108.1 . . ?
C01D C011 C00W 110.5(3) . . ?
C01D C011 H01C 109.6 . . ?
C01D C011 H01D 109.6 . . ?
C00G C012 C01A 120.7(3) . . ?
C00Z C012 C00G 118.3(3) . . ?
C00Z C012 C01A 121.0(3) . . ?
C00K C013 H013 119.9 . . ?
C016 C013 C00K 120.2(3) . . ?
C016 C013 H013 119.9 . . ?
C00Q C014 H01E 109.4 . . ?
C00Q C014 H01F 109.4 . . ?
H01E C014 H01F 108.0 . . ?
C01D C014 C00Q 111.1(3) . . ?
C01D C014 H01E 109.4 . . ?
C01D C014 H01F 109.4 . . ?
C00I C015 H01G 109.5 . . ?
C00I C015 H01H 109.5 . . ?
C00I C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C00N C016 H016 118.5 . . ?
C013 C016 C00N 123.0(3) . . ?
C013 C016 H016 118.5 . . ?
C00Y C017 H01J 109.4 . . ?
C00Y C017 H01K 109.4 . . ?
H01J C017 H01K 108.0 . . ?
C018 C017 C00Y 111.3(3) . . ?
C018 C017 H01J 109.4 . . ?
C018 C017 H01K 109.4 . . ?
C017 C018 H01L 109.4 . . ?
C017 C018 H01M 109.4 . . ?
C017 C018 C01B 111.2(3) . . ?
H01L C018 H01M 108.0 . . ?
C01B C018 H01L 109.4 . . ?
C01B C018 H01M 109.4 . . ?
C00H C019 H01N 109.5 . . ?
C00H C019 H01O 109.5 . . ?
C00H C019 H01P 109.5 . . ?
H01N C019 H01O 109.5 . . ?
H01N C019 H01P 109.5 . . ?
H01O C019 H01P 109.5 . . ?
C012 C01A H01Q 109.5 . . ?
C012 C01A H01R 109.5 . . ?
C012 C01A H01S 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
H01Q C01A H01S 109.5 . . ?
H01R C01A H01S 109.5 . . ?
C010 C01B H01T 109.3 . . ?
C010 C01B H01U 109.3 . . ?
C018 C01B C010 111.5(3) . . ?
C018 C01B H01T 109.3 . . ?
C018 C01B H01U 109.3 . . ?
H01T C01B H01U 108.0 . . ?
C00X C01C H01V 109.5 . . ?
C00X C01C H01W 109.5 . . ?
C00X C01C H01X 109.5 . . ?
H01V C01C H01W 109.5 . . ?
H01V C01C H01X 109.5 . . ?
H01W C01C H01X 109.5 . . ?
C011 C01D H01Y 109.5 . . ?
C011 C01D H 109.5 . . ?
C014 C01D C011 110.9(3) . . ?
C014 C01D H01Y 109.5 . . ?
C014 C01D H 109.5 . . ?
H01Y C01D H 108.0 . . ?
H01 C01E HA 107.8 . . ?
C01F C01E H01 109.0 . . ?
C01F C01E HA 109.0 . . ?
C01H C01E H01 109.0 . . ?
C01H C01E HA 109.0 . . ?
C01H C01E C01F 112.7(3) . . ?
C01E C01F C01F 114.1(4) . 2_766 ?
C01E C01F H0AA 108.7 . . ?
C01E C01F HB 108.7 . . ?
C01F C01F H0AA 108.7 2_766 . ?
C01F C01F HB 108.7 2_766 . ?
H0AA C01F HB 107.6 . . ?
C00S C01G H01Z 109.5 . . ?
C00S C01G HC 109.5 . . ?
C00S C01G HD 109.5 . . ?
H01Z C01G HC 109.5 . . ?
H01Z C01G HD 109.5 . . ?
HC C01G HD 109.5 . . ?
C01E C01H H1AA 109.5 . . ?
C01E C01H HE 109.5 . . ?
C01E C01H HF 109.5 . . ?
H1AA C01H HE 109.5 . . ?
H1AA C01H HF 109.5 . . ?
HE C01H HF 109.5 . . ?

_olex2_submission_original_sample_id zic098
_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 2.239
_oxdiff_exptl_absorpt_empirical_full_min 0.553
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2dash_[K(dme)2][(DippBIANCo)P4(GaDippNACNAC)]
_database_code_depnum_ccdc_archive 'CCDC 1861832'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H101 Co Ga K N4 O4 P4, C4 H10 O2'
_chemical_formula_sum            'C77 H111 Co Ga K N4 O6 P4'
_chemical_formula_weight         1480.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C77 H111 Co Ga K N4 O6 P4'
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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.84854(12)
_cell_length_b                   21.0014(2)
_cell_length_c                   27.3815(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7963.62(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21514
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.3730
_cell_measurement_theta_min      4.1400
_shelx_estimated_absorpt_T_max   0.657
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -10 -8 0.0773
5 11 -2 0.1017
0 0 -18 0.0656
-2 -3 -17 0.0527
7 -9 -1 0.1080
0 10 12 0.0653
-7 8 4 0.1244
3 -11 7 0.1085
-4 -9 12 0.0968
8 1 -9 0.0871
-3 12 -6 0.1014
-6 -11 0 0.0855
-4 -7 -13 0.0559
8 5 -4 0.0764
6 8 7 0.0791
0 2 18 0.0608
1 1 18 0.0641
-7 8 -1 0.1119

_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.125
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
-5.0001 -9.9999 -8.0023 -0.2219 -0.9987 -0.0614
5.0002 11.0000 -1.9971 0.6993 0.6959 0.0122
0.0001 0.0002 -17.9992 0.7917 -0.6315 -0.0152
-1.9999 -2.9998 -17.0001 0.5558 -0.8356 -0.0769
7.0001 -9.0001 -1.0002 -0.0170 -0.1345 1.0131
-0.0001 9.9999 12.0012 -0.1520 0.9013 -0.3974
-7.0001 8.0001 3.9999 -0.1525 0.1918 -0.9698
3.0000 -11.0001 6.9984 -0.6024 -0.1401 0.7315
-4.0002 -9.0001 11.9972 -1.0244 -0.2015 0.0071
8.0002 1.0000 -8.9980 0.7502 0.1127 0.6912
-3.0000 12.0001 -5.9982 0.5960 0.2232 -0.7714
-6.0002 -10.9999 -0.0030 -0.6510 -0.8136 -0.1064
-4.0000 -6.9998 -13.0014 0.1503 -0.9825 -0.0954
8.0002 4.9999 -3.9975 0.6806 0.4802 0.5324
6.0001 7.9999 7.0021 0.2304 0.9151 0.2345
-0.0001 1.9999 17.9996 -0.7165 0.7276 -0.0664
0.9999 0.9998 17.9996 -0.7145 0.7271 0.0668
-7.0001 8.0001 -0.9998 0.0674 0.0163 -0.9740

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37040
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.513
_diffrn_reflns_theta_min         3.854
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00  -9.00   1.00    3.75    --  -40.71 -77.00-180.00  110
  2  ω    -33.00  70.00   1.00    3.75    --   40.71 -57.00  30.00  103
  3  ω    -20.00  82.00   1.00    3.75    --   40.71 -99.00 -60.00  102
  4  ω     34.00  77.00   1.00   15.00    --  106.98 -45.00 150.00   43
  5  ω     20.00 149.00   1.00   15.00    --  106.98   0.00-180.00  129
  6  ω     23.00 106.00   1.00   15.00    --  106.98 -94.00 -30.00   83
  7  ω     40.00  69.00   1.00   15.00    --  106.98 -30.00 -30.00   29
  8  ω     40.00 120.00   1.00   15.00    --  106.98-125.00-150.00   80
  9  ω     23.00 109.00   1.00   15.00    --  106.98 -94.00  30.00   86
 10  ω     29.00  57.00   1.00   15.00    --  106.98 -30.00-180.00   28
 11  ω     32.00  56.00   1.00   15.00    --  106.98 -45.00-120.00   24
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0396103000
_diffrn_orient_matrix_UB_12      0.0375835000
_diffrn_orient_matrix_UB_13      -0.0439836000
_diffrn_orient_matrix_UB_21      0.0475414000
_diffrn_orient_matrix_UB_22      0.0480264000
_diffrn_orient_matrix_UB_23      0.0350853000
_diffrn_orient_matrix_UB_31      0.0924407000
_diffrn_orient_matrix_UB_32      -0.0407550000
_diffrn_orient_matrix_UB_33      0.0008421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                14310
_reflns_number_total             14908
_reflns_odcompleteness_completeness 99.18
_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 1.171.38.43 (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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 5704 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0292(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         14908
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.042
_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)+(0.0587P)²+1.9167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0930
_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
 C76-C75 \\sim C76A-C75A
 with sigma of 0.02
 O5A-C74A \\sim O5-C74 \\sim O5-C75 \\sim O5A-C75A \\sim O6A-C76A \\sim O6-C76
\\sim O6-C77 \\sim O6A-C77A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C65 \\sim C65A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
O5 \\sim O6 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim O5A \\sim O6A \\sim
C74A \\sim C75A \\sim C76A \\sim C77A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.006
4. Others
 Sof(O5A)=Sof(O6A)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C75A)=Sof(H75C)=
 Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(C77A)=Sof(H77D)=Sof(H77E)=
 Sof(H77F)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=
 Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 FVAR(1)
 Fixed Sof: H63(0.7294) H63A(0.2706) C65(0.7294) H65A(0.7294) H65B(0.7294)
 H65C(0.7294) C65A(0.2706) H65D(0.2706) H65E(0.2706) H65F(0.2706)
 Fixed Uiso: H74A(0.05) H74B(0.05) H74C(0.05) H75A(0.05) H75B(0.05) H76A(0.05)
 H76B(0.05) H77A(0.05) H77B(0.05) H77C(0.05) H74D(0.05) H74E(0.05) H74F(0.05)
 H75C(0.05) H75D(0.05) H76C(0.05) H76D(0.05) H77D(0.05) H77E(0.05) H77F(0.05)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C48(H48), C51(H51), C60(H60),
 C63(H63), C63(H63A)
5.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C68(H68A,H68B), C71(H71A,H71B), C72(H72A,H72B), C75(H75A,
 H75B), C76(H76A,H76B), C75A(H75C,H75D), C76A(H76C,H76D)
5.c Me refined with riding coordinates:
 C77(H77A,H77B,H77C), C74A(H74D,H74E,H74F)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C27(H27), C28(H28), C29(H29), C38(H38), C44(H44), C45(H45), C46(H46),
  C56(H56), C57(H57), C58(H58)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C65(H65A,H65B,H65C),
 C65A(H65D,H65E,H65F), C74(H74A,H74B,H74C), C77A(H77D,H77E,H77F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ga1 Ga 0.77385(3) 0.38379(2) 0.30229(2) 0.01701(9) Uani 1 1 d . . . . .
Co1 Co 0.76154(3) 0.47160(2) 0.40594(2) 0.01545(10) Uani 1 1 d . . . . .
K1 K 0.43494(5) 0.38411(4) 0.40037(3) 0.03552(18) Uani 1 1 d . . . . .
P1 P 0.88549(6) 0.43063(4) 0.35514(3) 0.01983(16) Uani 1 1 d . . . . .
P2 P 0.84589(7) 0.37806(4) 0.41833(3) 0.02506(17) Uani 1 1 d . . . . .
P3 P 0.68914(7) 0.37307(4) 0.41414(3) 0.02716(18) Uani 1 1 d . . . . .
P4 P 0.65024(6) 0.42533(4) 0.35044(3) 0.02402(18) Uani 1 1 d . . . . .
O1 O 0.3354(3) 0.30839(16) 0.46595(12) 0.0551(9) Uani 1 1 d . . . . .
O2 O 0.2361(2) 0.37919(16) 0.39547(12) 0.0500(7) Uani 1 1 d . . . . .
O3 O 0.4005(3) 0.3583(2) 0.30190(15) 0.0713(12) Uani 1 1 d . . . . .
O4 O 0.4361(3) 0.3340(2) 0.19326(17) 0.0819(13) Uani 1 1 d . . . . .
N1 N 0.66219(19) 0.52149(12) 0.43845(10) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.84553(18) 0.53701(12) 0.43241(9) 0.0176(5) Uani 1 1 d . . . . .
N3 N 0.7885(2) 0.40785(12) 0.23293(9) 0.0220(5) Uani 1 1 d . . . . .
N4 N 0.7646(2) 0.28991(11) 0.28790(9) 0.0196(5) Uani 1 1 d . . . . .
C1 C 0.6974(2) 0.57325(15) 0.46054(11) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.7977(2) 0.58214(14) 0.45710(11) 0.0176(6) Uani 1 1 d . . . . .
C3 C 0.8250(2) 0.63892(15) 0.48566(12) 0.0221(6) Uani 1 1 d . . . . .
C4 C 0.9089(3) 0.67079(16) 0.49726(13) 0.0269(7) Uani 1 1 d . . . . .
H4 H 0.9691 0.6575 0.4842 0.032 Uiso 1 1 calc R . . . .
C5 C 0.9033(3) 0.72427(18) 0.52938(14) 0.0338(8) Uani 1 1 d . . . . .
H5 H 0.9612 0.7460 0.5378 0.041 Uiso 1 1 calc R . . . .
C6 C 0.8175(3) 0.74560(17) 0.54863(14) 0.0347(8) Uani 1 1 d . . . . .
H6 H 0.8170 0.7815 0.5698 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7298(3) 0.71424(15) 0.53707(12) 0.0271(7) Uani 1 1 d . . . . .
C8 C 0.6362(3) 0.72882(17) 0.55537(14) 0.0317(8) Uani 1 1 d . . . . .
H8 H 0.6276 0.7641 0.5766 0.038 Uiso 1 1 calc R . . . .
C9 C 0.5586(3) 0.69230(17) 0.54257(13) 0.0304(8) Uani 1 1 d . . . . .
H9 H 0.4969 0.7028 0.5554 0.036 Uiso 1 1 calc R . . . .
C10 C 0.5670(3) 0.63885(17) 0.51057(13) 0.0273(7) Uani 1 1 d . . . . .
H10 H 0.5118 0.6143 0.5022 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6563(2) 0.62359(16) 0.49209(12) 0.0228(6) Uani 1 1 d . . . . .
C12 C 0.7365(3) 0.66162(14) 0.50581(11) 0.0231(6) Uani 1 1 d . . . . .
C13 C 0.5636(2) 0.50757(16) 0.44975(12) 0.0234(7) Uani 1 1 d . . . . .
C14 C 0.5448(3) 0.47272(17) 0.49285(14) 0.0294(7) Uani 1 1 d . . . . .
C15 C 0.4487(3) 0.4661(2) 0.50746(17) 0.0423(10) Uani 1 1 d . . . . .
H15 H 0.4338 0.4432 0.5364 0.051 Uiso 1 1 calc R . . . .
C16 C 0.3746(3) 0.4927(2) 0.4798(2) 0.0493(12) Uani 1 1 d . . . . .
H16 H 0.3098 0.4894 0.4910 0.059 Uiso 1 1 calc R . . . .
C17 C 0.3937(3) 0.5237(2) 0.43669(18) 0.0429(10) Uani 1 1 d . . . . .
H17 H 0.3419 0.5399 0.4177 0.051 Uiso 1 1 calc R . . . .
C18 C 0.4888(3) 0.53177(18) 0.42043(14) 0.0318(8) Uani 1 1 d . . . . .
C19 C 0.5092(3) 0.5686(2) 0.37347(15) 0.0364(9) Uani 1 1 d . . . . .
H19 H 0.5735 0.5543 0.3610 0.044 Uiso 1 1 calc R . . . .
C20 C 0.4349(4) 0.5545(3) 0.3337(2) 0.0656(15) Uani 1 1 d . . . . .
H20A H 0.4257 0.5084 0.3310 0.098 Uiso 1 1 calc GR . . . .
H20B H 0.4579 0.5714 0.3025 0.098 Uiso 1 1 calc GR . . . .
H20C H 0.3733 0.5747 0.3422 0.098 Uiso 1 1 calc GR . . . .
C21 C 0.5152(5) 0.6402(2) 0.38169(18) 0.0580(14) Uani 1 1 d . . . . .
H21A H 0.4550 0.6553 0.3966 0.087 Uiso 1 1 calc GR . . . .
H21B H 0.5250 0.6618 0.3503 0.087 Uiso 1 1 calc GR . . . .
H21C H 0.5694 0.6498 0.4035 0.087 Uiso 1 1 calc GR . . . .
C22 C 0.6256(3) 0.44660(17) 0.52441(13) 0.0301(8) Uani 1 1 d . . . . .
H22 H 0.6850 0.4446 0.5037 0.036 Uiso 1 1 calc R . . . .
C23 C 0.6048(4) 0.3792(2) 0.54265(16) 0.0449(10) Uani 1 1 d . . . . .
H23A H 0.5503 0.3802 0.5654 0.067 Uiso 1 1 calc GR . . . .
H23B H 0.6620 0.3624 0.5594 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.5889 0.3517 0.5149 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.6478(4) 0.4901(2) 0.56787(15) 0.0426(10) Uani 1 1 d . . . . .
H24A H 0.6703 0.5315 0.5559 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.6982 0.4706 0.5881 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.5892 0.4960 0.5874 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.9489(2) 0.54295(14) 0.43644(11) 0.0179(6) Uani 1 1 d . . . . .
C26 C 1.0002(2) 0.57709(15) 0.40084(12) 0.0230(6) Uani 1 1 d . . . . .
C27 C 1.0972(3) 0.59206(17) 0.41009(13) 0.0283(7) Uani 1 1 d . . . . .
H27 H 1.1331 0.6150 0.3864 0.034 Uiso 1 1 calc R . . . .
C28 C 1.1410(2) 0.57404(19) 0.45287(15) 0.0324(8) Uani 1 1 d . . . . .
H28 H 1.2053 0.5870 0.4595 0.039 Uiso 1 1 calc R . . . .
C29 C 1.0915(2) 0.53706(18) 0.48621(14) 0.0300(7) Uani 1 1 d . . . . .
H29 H 1.1238 0.5225 0.5147 0.036 Uiso 1 1 calc R . . . .
C30 C 0.9948(2) 0.52064(16) 0.47898(12) 0.0225(6) Uani 1 1 d . . . . .
C31 C 0.9416(3) 0.48219(17) 0.51771(12) 0.0274(7) Uani 1 1 d . . . . .
H31 H 0.8767 0.4706 0.5043 0.033 Uiso 1 1 calc R . . . .
C32 C 0.9947(3) 0.4206(2) 0.52997(15) 0.0388(9) Uani 1 1 d . . . . .
H32A H 1.0008 0.3946 0.5004 0.058 Uiso 1 1 calc GR . . . .
H32B H 0.9582 0.3970 0.5547 0.058 Uiso 1 1 calc GR . . . .
H32C H 1.0590 0.4307 0.5426 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.9260(3) 0.5209(2) 0.56436(13) 0.0406(9) Uani 1 1 d . . . . .
H33A H 0.9887 0.5309 0.5791 0.061 Uiso 1 1 calc GR . . . .
H33B H 0.8872 0.4961 0.5875 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.8921 0.5605 0.5564 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.9525(3) 0.59968(17) 0.35422(13) 0.0323(8) Uani 1 1 d . . . . .
H34 H 0.8883 0.5782 0.3518 0.039 Uiso 1 1 calc R . . . .
C35 C 1.0108(4) 0.5807(2) 0.30952(14) 0.0484(11) Uani 1 1 d . . . . .
H35A H 1.0740 0.6017 0.3105 0.073 Uiso 1 1 calc GR . . . .
H35B H 0.9763 0.5938 0.2799 0.073 Uiso 1 1 calc GR . . . .
H35C H 1.0197 0.5344 0.3092 0.073 Uiso 1 1 calc GR . . . .
C36 C 0.9344(4) 0.6718(2) 0.35561(16) 0.0485(11) Uani 1 1 d . . . . .
H36A H 0.8950 0.6823 0.3842 0.073 Uiso 1 1 calc GR . . . .
H36B H 0.9003 0.6848 0.3259 0.073 Uiso 1 1 calc GR . . . .
H36C H 0.9963 0.6943 0.3576 0.073 Uiso 1 1 calc GR . . . .
C37 C 0.7615(3) 0.36958(15) 0.19606(12) 0.0259(6) Uani 1 1 d . . . . .
C38 C 0.7382(3) 0.30557(16) 0.20175(12) 0.0299(7) Uani 1 1 d . . . . .
H38 H 0.7106 0.2853 0.1740 0.036 Uiso 1 1 calc R . . . .
C39 C 0.7503(2) 0.26722(15) 0.24307(12) 0.0250(7) Uani 1 1 d . . . . .
C40 C 0.7609(3) 0.39474(17) 0.14455(12) 0.0360(8) Uani 1 1 d . . . . .
H40A H 0.7348 0.4381 0.1443 0.054 Uiso 1 1 calc GR . . . .
H40B H 0.7206 0.3673 0.1240 0.054 Uiso 1 1 calc GR . . . .
H40C H 0.8270 0.3952 0.1317 0.054 Uiso 1 1 calc GR . . . .
C41 C 0.7510(3) 0.19585(16) 0.23344(14) 0.0369(9) Uani 1 1 d . . . . .
H41A H 0.8154 0.1828 0.2225 0.055 Uiso 1 1 calc GR . . . .
H41B H 0.7035 0.1857 0.2081 0.055 Uiso 1 1 calc GR . . . .
H41C H 0.7345 0.1731 0.2635 0.055 Uiso 1 1 calc GR . . . .
C42 C 0.8431(3) 0.46336(16) 0.21947(11) 0.0257(7) Uani 1 1 d . . . . .
C43 C 0.9399(3) 0.45510(17) 0.20566(13) 0.0306(7) Uani 1 1 d . . . . .
C44 C 0.9900(3) 0.50699(19) 0.18667(14) 0.0382(9) Uani 1 1 d . . . . .
H44 H 1.0552 0.5019 0.1766 0.046 Uiso 1 1 calc R . . . .
C45 C 0.9462(4) 0.56581(19) 0.18236(13) 0.0406(10) Uani 1 1 d . . . . .
H45 H 0.9800 0.6003 0.1679 0.049 Uiso 1 1 calc R . . . .
C46 C 0.8538(4) 0.57418(17) 0.19904(14) 0.0409(10) Uani 1 1 d . . . . .
H46 H 0.8256 0.6153 0.1972 0.049 Uiso 1 1 calc R . . . .
C47 C 0.7997(3) 0.52400(17) 0.21870(12) 0.0318(8) Uani 1 1 d . . . . .
C48 C 0.6986(3) 0.53487(19) 0.23812(15) 0.0392(9) Uani 1 1 d . . . . .
H48 H 0.6789 0.4953 0.2559 0.047 Uiso 1 1 calc R . . . .
C49 C 0.6267(5) 0.5451(4) 0.1971(2) 0.0755(19) Uani 1 1 d . . . . .
H49A H 0.6416 0.5850 0.1802 0.113 Uiso 1 1 calc GR . . . .
H49B H 0.5613 0.5472 0.2107 0.113 Uiso 1 1 calc GR . . . .
H49C H 0.6308 0.5096 0.1740 0.113 Uiso 1 1 calc GR . . . .
C50 C 0.6954(4) 0.5894(2) 0.27464(17) 0.0559(13) Uani 1 1 d . . . . .
H50A H 0.7416 0.5812 0.3010 0.084 Uiso 1 1 calc GR . . . .
H50B H 0.6302 0.5929 0.2883 0.084 Uiso 1 1 calc GR . . . .
H50C H 0.7125 0.6293 0.2582 0.084 Uiso 1 1 calc GR . . . .
C51 C 0.9918(3) 0.3917(2) 0.21123(16) 0.0375(9) Uani 1 1 d . . . . .
H51 H 0.9444 0.3598 0.2239 0.045 Uiso 1 1 calc R . . . .
C52 C 1.0728(3) 0.3977(2) 0.24828(17) 0.0459(10) Uani 1 1 d . . . . .
H52A H 1.1228 0.4262 0.2354 0.069 Uiso 1 1 calc GR . . . .
H52B H 1.1008 0.3557 0.2545 0.069 Uiso 1 1 calc GR . . . .
H52C H 1.0471 0.4152 0.2788 0.069 Uiso 1 1 calc GR . . . .
C53 C 1.0319(5) 0.3667(3) 0.1630(2) 0.0622(14) Uani 1 1 d . . . . .
H53A H 0.9803 0.3658 0.1385 0.093 Uiso 1 1 calc GR . . . .
H53B H 1.0571 0.3235 0.1677 0.093 Uiso 1 1 calc GR . . . .
H53C H 1.0840 0.3946 0.1518 0.093 Uiso 1 1 calc GR . . . .
C54 C 0.7761(3) 0.24578(14) 0.32778(11) 0.0227(6) Uani 1 1 d . . . . .
C55 C 0.6931(3) 0.21993(16) 0.35001(14) 0.0295(7) Uani 1 1 d . . . . .
C56 C 0.7068(3) 0.17658(18) 0.38832(15) 0.0387(9) Uani 1 1 d . . . . .
H56 H 0.6523 0.1576 0.4036 0.046 Uiso 1 1 calc R . . . .
C57 C 0.7978(4) 0.1612(2) 0.40408(16) 0.0452(10) Uani 1 1 d . . . . .
H57 H 0.8058 0.1312 0.4298 0.054 Uiso 1 1 calc R . . . .
C58 C 0.8780(3) 0.18881(19) 0.38288(14) 0.0360(9) Uani 1 1 d . . . . .
H58 H 0.9403 0.1785 0.3950 0.043 Uiso 1 1 calc R . . . .
C59 C 0.8697(3) 0.23170(16) 0.34394(12) 0.0254(7) Uani 1 1 d . . . . .
C60 C 0.9580(3) 0.26270(17) 0.32141(14) 0.0288(7) Uani 1 1 d . . . . .
H60 H 0.9402 0.3078 0.3139 0.035 Uiso 1 1 calc R . . . .
C61 C 0.9881(3) 0.23160(19) 0.27322(15) 0.0358(8) Uani 1 1 d . . . . .
H61A H 0.9913 0.1853 0.2775 0.054 Uiso 1 1 calc GR . . . .
H61B H 1.0516 0.2477 0.2634 0.054 Uiso 1 1 calc GR . . . .
H61C H 0.9405 0.2419 0.2479 0.054 Uiso 1 1 calc GR . . . .
C62 C 1.0441(3) 0.2648(2) 0.35643(18) 0.0439(10) Uani 1 1 d . . . . .
H62A H 1.0235 0.2829 0.3877 0.066 Uiso 1 1 calc GR . . . .
H62B H 1.0952 0.2913 0.3424 0.066 Uiso 1 1 calc GR . . . .
H62C H 1.0686 0.2216 0.3616 0.066 Uiso 1 1 calc GR . . . .
C63 C 0.5906(3) 0.2384(2) 0.33496(16) 0.0374(9) Uani 1 1 d . . . . .
H63 H 0.5956 0.2832 0.3227 0.045 Uiso 0.7294 1 calc R . P A 1
H63A H 0.5861 0.2750 0.3117 0.045 Uiso 0.2706 1 calc R . P B 2
C64 C 0.5218(3) 0.2414(2) 0.37821(19) 0.0476(11) Uani 1 1 d . . . . .
H64A H 0.4613 0.2616 0.3681 0.071 Uiso 1 1 calc GR . . . .
H64B H 0.5513 0.2664 0.4045 0.071 Uiso 1 1 calc GR . . . .
H64C H 0.5086 0.1982 0.3899 0.071 Uiso 1 1 calc GR . . . .
C66 C 0.3765(7) 0.2528(3) 0.4874(2) 0.085(2) Uani 1 1 d . . . . .
H66A H 0.3624 0.2158 0.4668 0.127 Uiso 1 1 calc GR . . . .
H66B H 0.3487 0.2463 0.5199 0.127 Uiso 1 1 calc GR . . . .
H66C H 0.4465 0.2582 0.4902 0.127 Uiso 1 1 calc GR . . . .
C67 C 0.2336(4) 0.3028(3) 0.4577(2) 0.0684(17) Uani 1 1 d . . . . .
H67A H 0.2014 0.2902 0.4885 0.082 Uiso 1 1 calc R . . . .
H67B H 0.2215 0.2691 0.4332 0.082 Uiso 1 1 calc R . . . .
C68 C 0.1926(4) 0.3631(3) 0.4404(2) 0.0633(16) Uani 1 1 d . . . . .
H68A H 0.1219 0.3587 0.4360 0.076 Uiso 1 1 calc R . . . .
H68B H 0.2046 0.3972 0.4646 0.076 Uiso 1 1 calc R . . . .
C69 C 0.1889(4) 0.4314(3) 0.3717(3) 0.0696(17) Uani 1 1 d . . . . .
H69A H 0.1917 0.4691 0.3928 0.104 Uiso 1 1 calc GR . . . .
H69B H 0.1213 0.4203 0.3654 0.104 Uiso 1 1 calc GR . . . .
H69C H 0.2214 0.4405 0.3407 0.104 Uiso 1 1 calc GR . . . .
C70 C 0.3204(4) 0.3161(5) 0.2880(3) 0.096(3) Uani 1 1 d . . . . .
H70A H 0.3002 0.2911 0.3165 0.144 Uiso 1 1 calc GR . . . .
H70B H 0.3416 0.2874 0.2620 0.144 Uiso 1 1 calc GR . . . .
H70C H 0.2659 0.3418 0.2764 0.144 Uiso 1 1 calc GR . . . .
C71 C 0.4384(5) 0.3986(3) 0.2640(2) 0.0756(18) Uani 1 1 d . . . . .
H71A H 0.4782 0.4322 0.2795 0.091 Uiso 1 1 calc R . . . .
H71B H 0.3835 0.4200 0.2476 0.091 Uiso 1 1 calc R . . . .
C72 C 0.4969(4) 0.3674(3) 0.2266(2) 0.0668(15) Uani 1 1 d . . . . .
H72A H 0.5352 0.3996 0.2087 0.080 Uiso 1 1 calc R . . . .
H72B H 0.5422 0.3371 0.2422 0.080 Uiso 1 1 calc R . . . .
C73 C 0.4910(6) 0.3089(4) 0.1532(3) 0.092(2) Uani 1 1 d . . . . .
H73A H 0.4471 0.2893 0.1295 0.138 Uiso 1 1 calc GR . . . .
H73B H 0.5363 0.2767 0.1654 0.138 Uiso 1 1 calc GR . . . .
H73C H 0.5270 0.3434 0.1375 0.138 Uiso 1 1 calc GR . . . .
C65 C 0.5476(5) 0.2006(4) 0.2930(3) 0.0493(16) Uani 0.7294 1 d . U P C 1
H65A H 0.5830 0.2101 0.2629 0.074 Uiso 0.7294 1 calc GR . P C 1
H65B H 0.4796 0.2123 0.2889 0.074 Uiso 0.7294 1 calc GR . P C 1
H65C H 0.5524 0.1550 0.3002 0.074 Uiso 0.7294 1 calc GR . P C 1
C65A C 0.5475(15) 0.1663(10) 0.3128(9) 0.055(4) Uani 0.2706 1 d . U P C 2
H65D H 0.5826 0.1548 0.2830 0.083 Uiso 0.2706 1 calc GR . P C 2
H65E H 0.4785 0.1702 0.3055 0.083 Uiso 0.2706 1 calc GR . P C 2
H65F H 0.5570 0.1331 0.3375 0.083 Uiso 0.2706 1 calc GR . P C 2
O5 O 0.2493(4) 0.4826(3) 0.1801(2) 0.0614(14) Uani 0.698(5) 1 d D U P D 1
O6 O 0.2312(4) 0.4232(3) 0.0817(2) 0.0577(13) Uani 0.698(5) 1 d D U P D 1
C74 C 0.2569(7) 0.5398(4) 0.2067(3) 0.0712(19) Uani 0.698(5) 1 d D U P D 1
H74A H 0.2400 0.5757 0.1855 0.050 Uiso 0.698(5) 1 calc GR . P D 1
H74B H 0.3233 0.5450 0.2185 0.050 Uiso 0.698(5) 1 calc GR . P D 1
H74C H 0.2127 0.5386 0.2347 0.050 Uiso 0.698(5) 1 calc GR . P D 1
C75 C 0.3213(6) 0.4772(4) 0.1435(3) 0.0597(17) Uani 0.698(5) 1 d D U P D 1
H75A H 0.3863 0.4776 0.1585 0.050 Uiso 0.698(5) 1 calc R . P D 1
H75B H 0.3167 0.5136 0.1205 0.050 Uiso 0.698(5) 1 calc R . P D 1
C76 C 0.3055(6) 0.4163(4) 0.1169(4) 0.0513(18) Uani 0.698(5) 1 d D U P D 1
H76A H 0.3661 0.4034 0.1004 0.050 Uiso 0.698(5) 1 calc R . P D 1
H76B H 0.2877 0.3825 0.1404 0.050 Uiso 0.698(5) 1 calc R . P D 1
C77 C 0.2109(7) 0.3648(5) 0.0574(3) 0.065(2) Uani 0.698(5) 1 d D U P D 1
H77A H 0.1593 0.3715 0.0334 0.050 Uiso 0.698(5) 1 calc R . P D 1
H77B H 0.2692 0.3498 0.0407 0.050 Uiso 0.698(5) 1 calc R . P D 1
H77C H 0.1903 0.3329 0.0814 0.050 Uiso 0.698(5) 1 calc R . P D 1
O5A O 0.2849(13) 0.5209(7) 0.1661(6) 0.083(3) Uani 0.302(5) 1 d D U P D 2
O6A O 0.2258(13) 0.3839(9) 0.0741(6) 0.071(3) Uani 0.302(5) 1 d D U P D 2
C74A C 0.320(2) 0.5851(10) 0.1743(10) 0.094(3) Uani 0.302(5) 1 d D U P D 2
H74D H 0.3394 0.5897 0.2085 0.050 Uiso 0.302(5) 1 calc R . P D 2
H74E H 0.3749 0.5935 0.1530 0.050 Uiso 0.302(5) 1 calc R . P D 2
H74F H 0.2679 0.6155 0.1671 0.050 Uiso 0.302(5) 1 calc R . P D 2
C75A C 0.2474(13) 0.4910(7) 0.1208(6) 0.057(3) Uani 0.302(5) 1 d D U P D 2
H75C H 0.2741 0.5143 0.0924 0.050 Uiso 0.302(5) 1 calc R . P D 2
H75D H 0.1764 0.4962 0.1200 0.050 Uiso 0.302(5) 1 calc R . P D 2
C76A C 0.2711(17) 0.4201(10) 0.1150(10) 0.058(3) Uani 0.302(5) 1 d D U P D 2
H76C H 0.3420 0.4163 0.1114 0.050 Uiso 0.302(5) 1 calc R . P D 2
H76D H 0.2532 0.3986 0.1458 0.050 Uiso 0.302(5) 1 calc R . P D 2
C77A C 0.2471(16) 0.3138(9) 0.0748(8) 0.073(3) Uani 0.302(5) 1 d D U P D 2
H77D H 0.2040 0.2919 0.0520 0.050 Uiso 0.302(5) 1 calc GR . P D 2
H77E H 0.2368 0.2972 0.1079 0.050 Uiso 0.302(5) 1 calc GR . P D 2
H77F H 0.3143 0.3067 0.0652 0.050 Uiso 0.302(5) 1 calc GR . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 P1 2.3349(8) . ?
Ga1 P4 2.3301(9) . ?
Ga1 N3 1.976(3) . ?
Ga1 N4 2.015(2) . ?
Co1 P1 2.3708(9) . ?
Co1 P2 2.3104(9) . ?
Co1 P3 2.3102(9) . ?
Co1 P4 2.3727(9) . ?
Co1 N1 1.945(3) . ?
Co1 N2 1.941(3) . ?
K1 P3 3.5481(12) . ?
K1 P4 3.3925(11) . ?
K1 O1 2.766(3) . ?
K1 O2 2.759(3) . ?
K1 O3 2.791(4) . ?
K1 C13 3.424(3) . ?
K1 C14 3.491(4) . ?
K1 C15 3.405(4) . ?
K1 C16 3.261(5) . ?
K1 C17 3.148(4) . ?
K1 C18 3.237(4) . ?
P1 P2 2.1243(11) . ?
P2 P3 2.1762(13) . ?
P3 P4 2.1301(13) . ?
O1 C66 1.424(7) . ?
O1 C67 1.432(7) . ?
O2 C68 1.410(7) . ?
O2 C69 1.432(7) . ?
O3 C70 1.470(8) . ?
O3 C71 1.438(8) . ?
O4 C72 1.425(7) . ?
O4 C73 1.434(8) . ?
N1 C1 1.336(4) . ?
N1 C13 1.430(4) . ?
N2 C2 1.339(4) . ?
N2 C25 1.441(4) . ?
N3 C37 1.343(4) . ?
N3 C42 1.437(4) . ?
N4 C39 1.332(4) . ?
N4 C54 1.441(4) . ?
C1 C2 1.406(4) . ?
C1 C11 1.479(4) . ?
C2 C3 1.475(4) . ?
C3 C4 1.378(5) . ?
C3 C12 1.426(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.417(6) . ?
C7 C8 1.423(6) . ?
C7 C12 1.401(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.429(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(5) . ?
C11 C12 1.419(5) . ?
C13 C14 1.413(5) . ?
C13 C18 1.406(5) . ?
C14 C15 1.397(5) . ?
C14 C22 1.517(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(5) . ?
C18 C19 1.527(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.526(6) . ?
C19 C21 1.524(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.528(5) . ?
C22 C24 1.532(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.403(4) . ?
C25 C30 1.407(4) . ?
C26 C27 1.402(5) . ?
C26 C34 1.514(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C30 C31 1.523(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.524(5) . ?
C31 C33 1.529(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.519(6) . ?
C34 C36 1.536(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.391(5) . ?
C37 C40 1.506(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(5) . ?
C39 C41 1.522(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.404(6) . ?
C42 C47 1.408(5) . ?
C43 C44 1.393(5) . ?
C43 C51 1.522(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.400(5) . ?
C47 C48 1.515(6) . ?
C48 H48 1.0000 . ?
C48 C49 1.515(7) . ?
C48 C50 1.521(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C51 C52 1.518(6) . ?
C51 C53 1.526(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.410(5) . ?
C54 C59 1.400(5) . ?
C55 C56 1.402(5) . ?
C55 C63 1.527(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.371(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.400(5) . ?
C59 C60 1.516(5) . ?
C60 H60 1.0000 . ?
C60 C61 1.530(5) . ?
C60 C62 1.531(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 H63A 1.0000 . ?
C63 C64 1.521(6) . ?
C63 C65 1.519(7) . ?
C63 C65A 1.738(17) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.468(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.461(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
O5 C74 1.410(9) . ?
O5 C75 1.419(9) . ?
O6 C76 1.417(9) . ?
O6 C77 1.424(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.488(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
O5A C74A 1.449(17) . ?
O5A C75A 1.484(16) . ?
O6A C76A 1.492(18) . ?
O6A C77A 1.500(18) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.53(2) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 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
P4 Ga1 P1 88.74(3) . . ?
N3 Ga1 P1 114.84(8) . . ?
N3 Ga1 P4 121.56(8) . . ?
N3 Ga1 N4 93.95(11) . . ?
N4 Ga1 P1 125.15(8) . . ?
N4 Ga1 P4 115.48(8) . . ?
P1 Co1 P4 86.91(3) . . ?
P2 Co1 P1 53.95(3) . . ?
P2 Co1 P4 94.26(3) . . ?
P3 Co1 P1 92.65(3) . . ?
P3 Co1 P2 56.20(3) . . ?
P3 Co1 P4 54.09(3) . . ?
N1 Co1 P1 167.45(8) . . ?
N1 Co1 P2 138.45(8) . . ?
N1 Co1 P3 97.53(8) . . ?
N1 Co1 P4 93.11(8) . . ?
N2 Co1 P1 92.41(8) . . ?
N2 Co1 P2 104.12(8) . . ?
N2 Co1 P3 149.08(8) . . ?
N2 Co1 P4 156.72(8) . . ?
N2 Co1 N1 82.62(11) . . ?
P4 K1 P3 35.66(2) . . ?
P4 K1 C13 60.56(6) . . ?
P4 K1 C14 76.90(6) . . ?
P4 K1 C15 99.73(7) . . ?
O1 K1 P3 112.81(9) . . ?
O1 K1 P4 147.79(9) . . ?
O1 K1 O3 115.49(13) . . ?
O1 K1 C13 115.99(10) . . ?
O1 K1 C14 93.02(10) . . ?
O1 K1 C15 76.08(10) . . ?
O1 K1 C16 80.87(12) . . ?
O1 K1 C17 103.89(12) . . ?
O1 K1 C18 123.75(11) . . ?
O2 K1 P3 173.23(8) . . ?
O2 K1 P4 150.14(8) . . ?
O2 K1 O1 60.84(12) . . ?
O2 K1 O3 77.01(11) . . ?
O2 K1 C13 124.54(9) . . ?
O2 K1 C14 119.35(9) . . ?
O2 K1 C15 96.69(10) . . ?
O2 K1 C16 78.63(10) . . ?
O2 K1 C17 82.50(10) . . ?
O2 K1 C18 105.92(9) . . ?
O3 K1 P3 105.04(8) . . ?
O3 K1 P4 79.07(9) . . ?
O3 K1 C13 128.11(12) . . ?
O3 K1 C14 151.46(12) . . ?
O3 K1 C15 159.95(13) . . ?
O3 K1 C16 137.42(14) . . ?
O3 K1 C17 117.06(14) . . ?
O3 K1 C18 112.91(13) . . ?
C13 K1 P3 59.41(6) . . ?
C13 K1 C14 23.55(9) . . ?
C14 K1 P3 61.67(6) . . ?
C15 K1 P3 83.46(7) . . ?
C15 K1 C13 41.26(9) . . ?
C15 K1 C14 23.33(9) . . ?
C16 K1 P3 103.25(8) . . ?
C16 K1 P4 108.40(8) . . ?
C16 K1 C13 48.73(9) . . ?
C16 K1 C14 41.84(10) . . ?
C16 K1 C15 23.99(12) . . ?
C17 K1 P3 101.95(7) . . ?
C17 K1 P4 92.80(8) . . ?
C17 K1 C13 42.64(9) . . ?
C17 K1 C14 49.72(10) . . ?
C17 K1 C15 42.90(12) . . ?
C17 K1 C16 24.69(13) . . ?
C17 K1 C18 25.29(10) . . ?
C18 K1 P3 79.38(7) . . ?
C18 K1 P4 67.74(7) . . ?
C18 K1 C13 24.15(9) . . ?
C18 K1 C14 42.76(10) . . ?
C18 K1 C15 49.97(11) . . ?
C18 K1 C16 43.60(11) . . ?
Ga1 P1 Co1 92.13(3) . . ?
P2 P1 Ga1 96.60(4) . . ?
P2 P1 Co1 61.57(3) . . ?
P1 P2 Co1 64.47(3) . . ?
P1 P2 P3 103.86(5) . . ?
P3 P2 Co1 61.90(3) . . ?
Co1 P3 K1 111.21(4) . . ?
P2 P3 Co1 61.91(3) . . ?
P2 P3 K1 172.80(5) . . ?
P4 P3 Co1 64.45(3) . . ?
P4 P3 K1 68.18(4) . . ?
P4 P3 P2 105.70(5) . . ?
Ga1 P4 Co1 92.20(3) . . ?
Ga1 P4 K1 141.09(4) . . ?
Co1 P4 K1 114.67(3) . . ?
P3 P4 Ga1 94.85(4) . . ?
P3 P4 Co1 61.46(3) . . ?
P3 P4 K1 76.16(4) . . ?
C66 O1 K1 122.7(4) . . ?
C66 O1 C67 113.0(5) . . ?
C67 O1 K1 115.8(3) . . ?
C68 O2 K1 113.1(3) . . ?
C68 O2 C69 112.6(4) . . ?
C69 O2 K1 116.7(3) . . ?
C70 O3 K1 119.7(4) . . ?
C71 O3 K1 121.4(4) . . ?
C71 O3 C70 116.3(5) . . ?
C72 O4 C73 111.0(5) . . ?
C1 N1 Co1 112.8(2) . . ?
C1 N1 C13 114.6(3) . . ?
C13 N1 Co1 131.6(2) . . ?
C2 N2 Co1 113.2(2) . . ?
C2 N2 C25 113.0(2) . . ?
C25 N2 Co1 133.3(2) . . ?
C37 N3 Ga1 122.7(2) . . ?
C37 N3 C42 116.0(3) . . ?
C42 N3 Ga1 120.5(2) . . ?
C39 N4 Ga1 122.7(2) . . ?
C39 N4 C54 119.0(3) . . ?
C54 N4 Ga1 118.29(19) . . ?
N1 C1 C2 116.0(3) . . ?
N1 C1 C11 134.9(3) . . ?
C2 C1 C11 108.9(3) . . ?
N2 C2 C1 115.4(3) . . ?
N2 C2 C3 135.5(3) . . ?
C1 C2 C3 109.0(3) . . ?
C4 C3 C2 137.0(3) . . ?
C4 C3 C12 118.2(3) . . ?
C12 C3 C2 104.8(3) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 127.0(3) . . ?
C12 C7 C6 116.5(3) . . ?
C12 C7 C8 116.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.3(3) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C1 136.7(3) . . ?
C10 C11 C12 118.4(3) . . ?
C12 C11 C1 104.8(3) . . ?
C7 C12 C3 123.9(3) . . ?
C7 C12 C11 123.6(3) . . ?
C11 C12 C3 112.5(3) . . ?
N1 C13 K1 124.49(19) . . ?
C14 C13 K1 80.88(19) . . ?
C14 C13 N1 117.6(3) . . ?
C18 C13 K1 70.4(2) . . ?
C18 C13 N1 120.4(3) . . ?
C18 C13 C14 121.9(3) . . ?
C13 C14 K1 75.57(19) . . ?
C13 C14 C22 121.8(3) . . ?
C15 C14 K1 74.9(2) . . ?
C15 C14 C13 117.8(4) . . ?
C15 C14 C22 120.2(4) . . ?
C22 C14 K1 122.8(2) . . ?
K1 C15 H15 116.8 . . ?
C14 C15 K1 81.8(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 K1 72.2(3) . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
K1 C16 H16 113.9 . . ?
C15 C16 K1 83.8(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 K1 73.1(3) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
K1 C17 H17 107.3 . . ?
C16 C17 K1 82.3(3) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(4) . . ?
C18 C17 K1 80.9(2) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 K1 85.4(2) . . ?
C13 C18 C19 121.9(3) . . ?
C17 C18 K1 73.8(2) . . ?
C17 C18 C13 117.9(4) . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 K1 112.6(2) . . ?
C18 C19 H19 107.4 . . ?
C20 C19 C18 112.2(4) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 C18 112.7(3) . . ?
C21 C19 H19 107.4 . . ?
C21 C19 C20 109.5(4) . . ?
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 . . ?
C14 C22 H22 107.5 . . ?
C14 C22 C23 112.5(3) . . ?
C14 C22 C24 112.0(3) . . ?
C23 C22 H22 107.5 . . ?
C23 C22 C24 109.7(3) . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 119.6(3) . . ?
C26 C25 C30 121.1(3) . . ?
C30 C25 N2 118.9(3) . . ?
C25 C26 C34 121.7(3) . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 C34 120.0(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C31 122.3(3) . . ?
C29 C30 C25 117.9(3) . . ?
C29 C30 C31 119.7(3) . . ?
C30 C31 H31 107.9 . . ?
C30 C31 C32 111.7(3) . . ?
C30 C31 C33 111.6(3) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 109.6(3) . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34 107.6 . . ?
C26 C34 C35 111.4(4) . . ?
C26 C34 C36 111.1(3) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 111.4(3) . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 124.0(3) . . ?
N3 C37 C40 119.7(3) . . ?
C38 C37 C40 116.3(3) . . ?
C37 C38 H38 115.9 . . ?
C37 C38 C39 128.3(3) . . ?
C39 C38 H38 115.9 . . ?
N4 C39 C38 123.9(3) . . ?
N4 C39 C41 120.7(3) . . ?
C38 C39 C41 115.3(3) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N3 118.1(3) . . ?
C43 C42 C47 121.0(3) . . ?
C47 C42 N3 120.9(3) . . ?
C42 C43 C51 122.2(3) . . ?
C44 C43 C42 118.7(4) . . ?
C44 C43 C51 119.1(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.1(4) . . ?
C47 C46 H46 119.0 . . ?
C42 C47 C48 121.7(3) . . ?
C46 C47 C42 117.3(4) . . ?
C46 C47 C48 121.0(4) . . ?
C47 C48 H48 107.3 . . ?
C47 C48 C49 111.6(4) . . ?
C47 C48 C50 111.8(4) . . ?
C49 C48 H48 107.3 . . ?
C49 C48 C50 111.2(4) . . ?
C50 C48 H48 107.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 H51 108.0 . . ?
C43 C51 C53 112.7(4) . . ?
C52 C51 C43 110.1(4) . . ?
C52 C51 H51 108.0 . . ?
C52 C51 C53 109.8(4) . . ?
C53 C51 H51 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N4 118.9(3) . . ?
C59 C54 N4 118.6(3) . . ?
C59 C54 C55 122.5(3) . . ?
C54 C55 C63 122.9(3) . . ?
C56 C55 C54 117.5(4) . . ?
C56 C55 C63 119.6(4) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 120.9(4) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.7(4) . . ?
C59 C58 H58 119.2 . . ?
C54 C59 C58 116.9(3) . . ?
C54 C59 C60 121.8(3) . . ?
C58 C59 C60 121.3(3) . . ?
C59 C60 H60 107.0 . . ?
C59 C60 C61 112.8(3) . . ?
C59 C60 C62 112.7(3) . . ?
C61 C60 H60 107.0 . . ?
C61 C60 C62 109.9(3) . . ?
C62 C60 H60 107.0 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C63 H63 105.4 . . ?
C55 C63 H63A 115.2 . . ?
C55 C63 C65A 101.1(8) . . ?
C64 C63 C55 112.5(4) . . ?
C64 C63 H63 105.4 . . ?
C64 C63 H63A 115.2 . . ?
C64 C63 C65A 95.3(8) . . ?
C65 C63 C55 115.8(4) . . ?
C65 C63 H63 105.4 . . ?
C65 C63 C64 111.4(4) . . ?
C65A C63 H63A 115.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O1 C66 H66A 109.5 . . ?
O1 C66 H66B 109.5 . . ?
O1 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O1 C67 H67A 109.4 . . ?
O1 C67 H67B 109.4 . . ?
O1 C67 C68 111.2(4) . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
O2 C68 C67 108.9(4) . . ?
O2 C68 H68A 109.9 . . ?
O2 C68 H68B 109.9 . . ?
C67 C68 H68A 109.9 . . ?
C67 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
O2 C69 H69A 109.5 . . ?
O2 C69 H69B 109.5 . . ?
O2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O3 C70 H70A 109.5 . . ?
O3 C70 H70B 109.5 . . ?
O3 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O3 C71 H71A 108.2 . . ?
O3 C71 H71B 108.2 . . ?
O3 C71 C72 116.4(6) . . ?
H71A C71 H71B 107.3 . . ?
C72 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
O4 C72 C71 110.0(5) . . ?
O4 C72 H72A 109.7 . . ?
O4 C72 H72B 109.7 . . ?
C71 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
O4 C73 H73A 109.5 . . ?
O4 C73 H73B 109.5 . . ?
O4 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C65A H65D 109.5 . . ?
C63 C65A H65E 109.5 . . ?
C63 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C74 O5 C75 112.4(6) . . ?
C76 O6 C77 111.9(7) . . ?
O5 C74 H74A 109.5 . . ?
O5 C74 H74B 109.5 . . ?
O5 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O5 C75 H75A 110.1 . . ?
O5 C75 H75B 110.1 . . ?
O5 C75 C76 108.1(6) . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
O6 C76 C75 110.5(7) . . ?
O6 C76 H76A 109.5 . . ?
O6 C76 H76B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
O6 C77 H77A 109.5 . . ?
O6 C77 H77B 109.5 . . ?
O6 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74A O5A C75A 129.7(18) . . ?
C76A O6A C77A 114.1(16) . . ?
O5A C74A H74D 109.5 . . ?
O5A C74A H74E 109.5 . . ?
O5A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
O5A C75A H75C 108.5 . . ?
O5A C75A H75D 108.5 . . ?
O5A C75A C76A 115.0(16) . . ?
H75C C75A H75D 107.5 . . ?
C76A C75A H75C 108.5 . . ?
C76A C75A H75D 108.5 . . ?
O6A C76A C75A 119.0(19) . . ?
O6A C76A H76C 107.6 . . ?
O6A C76A H76D 107.6 . . ?
C75A C76A H76C 107.6 . . ?
C75A C76A H76D 107.6 . . ?
H76C C76A H76D 107.0 . . ?
O6A C77A H77D 109.5 . . ?
O6A C77A H77E 109.5 . . ?
O6A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 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
Ga1 N3 C37 C38 -12.7(5) . . . . ?
Ga1 N3 C37 C40 170.9(3) . . . . ?
Ga1 N3 C42 C43 96.5(3) . . . . ?
Ga1 N3 C42 C47 -85.4(3) . . . . ?
Ga1 N4 C39 C38 -1.4(5) . . . . ?
Ga1 N4 C39 C41 175.6(3) . . . . ?
Ga1 N4 C54 C55 98.6(3) . . . . ?
Ga1 N4 C54 C59 -79.5(3) . . . . ?
Co1 N1 C1 C2 -0.7(4) . . . . ?
Co1 N1 C1 C11 -175.3(3) . . . . ?
Co1 N1 C13 K1 -14.5(4) . . . . ?
Co1 N1 C13 C14 83.6(4) . . . . ?
Co1 N1 C13 C18 -100.6(4) . . . . ?
Co1 N2 C2 C1 1.7(3) . . . . ?
Co1 N2 C2 C3 176.4(3) . . . . ?
Co1 N2 C25 C26 96.1(3) . . . . ?
Co1 N2 C25 C30 -91.2(3) . . . . ?
K1 O1 C67 C68 -36.9(5) . . . . ?
K1 O2 C68 C67 -55.1(4) . . . . ?
K1 O3 C71 C72 125.0(5) . . . . ?
K1 C13 C14 C15 -63.9(3) . . . . ?
K1 C13 C14 C22 119.9(3) . . . . ?
K1 C13 C18 C17 69.0(3) . . . . ?
K1 C13 C18 C19 -113.9(3) . . . . ?
K1 C14 C15 C16 -63.7(4) . . . . ?
K1 C14 C22 C23 -45.3(4) . . . . ?
K1 C14 C22 C24 -169.4(2) . . . . ?
K1 C15 C16 C17 -66.0(4) . . . . ?
K1 C16 C17 C18 -74.5(4) . . . . ?
K1 C17 C18 C13 -75.7(3) . . . . ?
K1 C17 C18 C19 107.2(3) . . . . ?
K1 C18 C19 C20 44.7(4) . . . . ?
K1 C18 C19 C21 168.8(3) . . . . ?
O1 C67 C68 O2 61.6(5) . . . . ?
O3 C71 C72 O4 76.7(7) . . . . ?
N1 C1 C2 N2 -0.7(4) . . . . ?
N1 C1 C2 C3 -176.7(3) . . . . ?
N1 C1 C11 C10 -1.8(7) . . . . ?
N1 C1 C11 C12 175.6(3) . . . . ?
N1 C13 C14 K1 -124.3(3) . . . . ?
N1 C13 C14 C15 171.9(3) . . . . ?
N1 C13 C14 C22 -4.3(5) . . . . ?
N1 C13 C18 K1 119.2(3) . . . . ?
N1 C13 C18 C17 -171.8(3) . . . . ?
N1 C13 C18 C19 5.3(5) . . . . ?
N2 C2 C3 C4 3.4(7) . . . . ?
N2 C2 C3 C12 -174.4(3) . . . . ?
N2 C25 C26 C27 168.5(3) . . . . ?
N2 C25 C26 C34 -9.3(5) . . . . ?
N2 C25 C30 C29 -168.5(3) . . . . ?
N2 C25 C30 C31 8.8(5) . . . . ?
N3 C37 C38 C39 -9.6(6) . . . . ?
N3 C42 C43 C44 172.0(3) . . . . ?
N3 C42 C43 C51 -8.6(5) . . . . ?
N3 C42 C47 C46 -171.7(3) . . . . ?
N3 C42 C47 C48 8.1(5) . . . . ?
N4 C54 C55 C56 179.3(3) . . . . ?
N4 C54 C55 C63 -2.3(5) . . . . ?
N4 C54 C59 C58 179.8(3) . . . . ?
N4 C54 C59 C60 1.4(5) . . . . ?
C1 N1 C13 K1 177.7(2) . . . . ?
C1 N1 C13 C14 -84.2(4) . . . . ?
C1 N1 C13 C18 91.6(4) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C1 C2 C3 C12 0.5(3) . . . . ?
C1 C11 C12 C3 -0.4(4) . . . . ?
C1 C11 C12 C7 -178.3(3) . . . . ?
C2 N2 C25 C26 -93.3(3) . . . . ?
C2 N2 C25 C30 79.4(4) . . . . ?
C2 C1 C11 C10 -176.7(4) . . . . ?
C2 C1 C11 C12 0.7(4) . . . . ?
C2 C3 C4 C5 -176.7(4) . . . . ?
C2 C3 C12 C7 177.8(3) . . . . ?
C2 C3 C12 C11 0.0(4) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C3 C12 C7 -0.5(5) . . . . ?
C4 C3 C12 C11 -178.4(3) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 C8 177.4(4) . . . . ?
C5 C6 C7 C12 0.2(5) . . . . ?
C6 C7 C8 C9 -176.9(4) . . . . ?
C6 C7 C12 C3 -0.1(5) . . . . ?
C6 C7 C12 C11 177.6(3) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C8 C7 C12 C3 -177.6(3) . . . . ?
C8 C7 C12 C11 0.1(5) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C1 177.4(4) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C3 177.6(3) . . . . ?
C10 C11 C12 C7 -0.3(5) . . . . ?
C11 C1 C2 N2 175.3(3) . . . . ?
C11 C1 C2 C3 -0.8(4) . . . . ?
C12 C3 C4 C5 0.9(5) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C13 N1 C1 C2 169.4(3) . . . . ?
C13 N1 C1 C11 -5.2(5) . . . . ?
C13 C14 C15 K1 64.2(3) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C13 C14 C22 C23 -138.3(3) . . . . ?
C13 C14 C22 C24 97.7(4) . . . . ?
C13 C18 C19 C20 143.8(4) . . . . ?
C13 C18 C19 C21 -92.1(5) . . . . ?
C14 C13 C18 K1 -65.2(3) . . . . ?
C14 C13 C18 C17 3.8(5) . . . . ?
C14 C13 C18 C19 -179.1(3) . . . . ?
C14 C15 C16 K1 68.7(4) . . . . ?
C14 C15 C16 C17 2.8(7) . . . . ?
C15 C14 C22 C23 45.6(5) . . . . ?
C15 C14 C22 C24 -78.4(4) . . . . ?
C15 C16 C17 K1 71.7(4) . . . . ?
C15 C16 C17 C18 -2.8(7) . . . . ?
C16 C17 C18 K1 75.2(4) . . . . ?
C16 C17 C18 C13 -0.4(6) . . . . ?
C16 C17 C18 C19 -177.6(4) . . . . ?
C17 C18 C19 C20 -39.2(5) . . . . ?
C17 C18 C19 C21 84.9(5) . . . . ?
C18 C13 C14 K1 60.0(3) . . . . ?
C18 C13 C14 C15 -3.9(5) . . . . ?
C18 C13 C14 C22 179.9(3) . . . . ?
C22 C14 C15 K1 -119.5(3) . . . . ?
C22 C14 C15 C16 176.8(4) . . . . ?
C25 N2 C2 C1 -170.9(3) . . . . ?
C25 N2 C2 C3 3.8(5) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C25 C26 C34 C35 -129.4(3) . . . . ?
C25 C26 C34 C36 105.7(4) . . . . ?
C25 C30 C31 C32 128.1(3) . . . . ?
C25 C30 C31 C33 -108.8(4) . . . . ?
C26 C25 C30 C29 4.1(5) . . . . ?
C26 C25 C30 C31 -178.6(3) . . . . ?
C26 C27 C28 C29 4.3(5) . . . . ?
C27 C26 C34 C35 52.8(4) . . . . ?
C27 C26 C34 C36 -72.1(5) . . . . ?
C27 C28 C29 C30 -4.2(5) . . . . ?
C28 C29 C30 C25 0.0(5) . . . . ?
C28 C29 C30 C31 -177.3(3) . . . . ?
C29 C30 C31 C32 -54.6(4) . . . . ?
C29 C30 C31 C33 68.4(4) . . . . ?
C30 C25 C26 C27 -4.0(5) . . . . ?
C30 C25 C26 C34 178.2(3) . . . . ?
C34 C26 C27 C28 177.7(3) . . . . ?
C37 N3 C42 C43 -74.1(4) . . . . ?
C37 N3 C42 C47 104.0(4) . . . . ?
C37 C38 C39 N4 17.4(6) . . . . ?
C37 C38 C39 C41 -159.7(4) . . . . ?
C39 N4 C54 C55 -82.8(4) . . . . ?
C39 N4 C54 C59 99.1(4) . . . . ?
C40 C37 C38 C39 167.0(4) . . . . ?
C42 N3 C37 C38 157.7(4) . . . . ?
C42 N3 C37 C40 -18.8(5) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
C42 C43 C51 C52 -114.7(4) . . . . ?
C42 C43 C51 C53 122.3(4) . . . . ?
C42 C47 C48 C49 -106.6(5) . . . . ?
C42 C47 C48 C50 128.2(4) . . . . ?
C43 C42 C47 C46 6.3(5) . . . . ?
C43 C42 C47 C48 -173.9(3) . . . . ?
C43 C44 C45 C46 3.1(6) . . . . ?
C44 C43 C51 C52 64.6(5) . . . . ?
C44 C43 C51 C53 -58.3(5) . . . . ?
C44 C45 C46 C47 -2.8(6) . . . . ?
C45 C46 C47 C42 -1.8(6) . . . . ?
C45 C46 C47 C48 178.4(4) . . . . ?
C46 C47 C48 C49 73.2(5) . . . . ?
C46 C47 C48 C50 -52.0(5) . . . . ?
C47 C42 C43 C44 -6.1(5) . . . . ?
C47 C42 C43 C51 173.3(3) . . . . ?
C51 C43 C44 C45 -178.1(4) . . . . ?
C54 N4 C39 C38 -180.0(3) . . . . ?
C54 N4 C39 C41 -3.0(5) . . . . ?
C54 C55 C56 C57 1.3(6) . . . . ?
C54 C55 C63 C64 -143.4(4) . . . . ?
C54 C55 C63 C65 86.9(5) . . . . ?
C54 C55 C63 C65A 116.0(9) . . . . ?
C54 C59 C60 C61 -80.1(4) . . . . ?
C54 C59 C60 C62 154.7(3) . . . . ?
C55 C54 C59 C58 1.7(5) . . . . ?
C55 C54 C59 C60 -176.6(3) . . . . ?
C55 C56 C57 C58 0.9(7) . . . . ?
C56 C55 C63 C64 34.9(5) . . . . ?
C56 C55 C63 C65 -94.7(6) . . . . ?
C56 C55 C63 C65A -65.6(9) . . . . ?
C56 C57 C58 C59 -2.0(7) . . . . ?
C57 C58 C59 C54 0.6(5) . . . . ?
C57 C58 C59 C60 179.0(4) . . . . ?
C58 C59 C60 C61 101.6(4) . . . . ?
C58 C59 C60 C62 -23.6(5) . . . . ?
C59 C54 C55 C56 -2.7(5) . . . . ?
C59 C54 C55 C63 175.7(3) . . . . ?
C63 C55 C56 C57 -177.1(4) . . . . ?
C66 O1 C67 C68 174.2(4) . . . . ?
C69 O2 C68 C67 169.9(4) . . . . ?
C70 O3 C71 C72 -73.3(7) . . . . ?
C73 O4 C72 C71 173.6(6) . . . . ?
O5 C75 C76 O6 80.5(9) . . . . ?
C74 O5 C75 C76 -178.6(7) . . . . ?
C77 O6 C76 C75 -176.9(7) . . . . ?
O5A C75A C76A O6A 172.0(19) . . . . ?
C74A O5A C75A C76A 146(2) . . . . ?
C77A O6A C76A C75A -174.6(19) . . . . ?


_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 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.794
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_[MesBIAN)Co(P5)(iPr)2Ga(Dippnacnac)]_multicrystal1
_database_code_depnum_ccdc_archive 'CCDC 1861834'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H83 Co Ga N4 P5, C4 H7.16 O'
_chemical_formula_sum            'C69 H89.27 Co Ga N4 O P5'
_chemical_formula_weight         1274.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69  O1 H87 N2 P5 Co1 Ga1'
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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5761(4)
_cell_length_b                   16.9742(4)
_cell_length_c                   17.4872(4)
_cell_angle_alpha                97.670(2)
_cell_angle_beta                 101.165(2)
_cell_angle_gamma                94.952(2)
_cell_volume                     3605.33(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13515
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.8280
_cell_measurement_theta_min      4.1890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1345
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 2 -2 0.1047
4 7 -8 0.1203
2 -4 -10 0.2527
8 -2 1 0.1010
1 -10 6 0.0365
-7 -3 1 0.0928
1 -3 -10 0.2530
5 4 4 0.0835
-1 8 -9 0.1147
-1 10 3 0.0794
5 -5 -9 0.2303
4 9 -2 0.0859
5 7 -7 0.1120
-2 8 -7 0.1203
1 8 -9 0.0995
-3 9 4 0.0914
1 10 2 0.0749
0 3 10 0.0437

_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.155
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
-8.0019 1.9994 -1.9980 -0.1566 -1.0041 -0.2622
3.9990 7.0026 -8.0017 -0.8211 0.4384 -0.3324
2.0003 -4.0020 -10.0008 0.0575 0.1915 -0.9859
8.0019 -1.9994 0.9979 0.1307 0.9980 0.1754
1.0023 -10.0031 6.0004 0.9801 0.1715 0.1444
-7.0007 -3.0021 1.0021 0.3296 -0.8565 -0.1796
1.0000 -3.0018 -10.0006 -0.0180 0.0666 -0.9671
5.0005 4.0026 3.9987 -0.2674 0.6382 0.6117
-1.0022 8.0021 -9.0004 -0.8917 -0.1873 -0.4846
-1.0017 10.0039 3.0000 -0.7462 -0.1170 0.6375
5.0011 -5.0018 -9.0016 0.1435 0.5698 -0.8758
3.9991 9.0039 -2.0015 -0.8316 0.4724 0.2684
4.9992 7.0029 -7.0019 -0.8028 0.5682 -0.2246
-2.0022 8.0021 -7.0001 -0.8320 -0.2990 -0.3318
0.9982 8.0025 -9.0010 -0.9071 0.0601 -0.4426
-3.0018 9.0033 4.0007 -0.6216 -0.3572 0.6426
0.9986 10.0041 1.9994 -0.7877 0.1244 0.5927
0.0002 3.0019 10.0003 0.0103 0.0571 0.9881

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21456
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.972
_diffrn_reflns_theta_min         3.606
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  25.00   0.50   10.00    --  -44.94  57.00-180.00  182
  2  ω     15.00 116.00   0.50   10.00    --   44.94  77.00  30.00  202
  3  ω    -20.00  75.00   0.50   10.00    --   44.94 -99.00 -60.00  190
  4  ω     61.00 129.00   0.50   40.00    --  104.50 -45.00-180.00  136
  5  ω     34.00 135.00   0.50   40.00    --  104.50 -15.00   0.00  202
  6  ω     29.00 109.00   0.50   40.00    --  104.50 -94.00-120.00  160
  7  ω     38.00 114.00   0.50   40.00    --  104.50 -45.00  90.00  152
  8  ω     40.00 131.00   0.50   40.00    --  104.50 -61.00 -60.00  182
  9  ω     45.00 121.00   0.50   40.00    --  104.50-125.00 150.00  152
 10  ω     66.00 168.00   0.50   40.00    --  104.50  15.00  30.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076929000
_diffrn_orient_matrix_UB_12      -0.0831611000
_diffrn_orient_matrix_UB_13      0.0259942000
_diffrn_orient_matrix_UB_21      0.1236927000
_diffrn_orient_matrix_UB_22      -0.0011241000
_diffrn_orient_matrix_UB_23      0.0060424000
_diffrn_orient_matrix_UB_31      0.0210216000
_diffrn_orient_matrix_UB_32      0.0397825000
_diffrn_orient_matrix_UB_33      0.0868680000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12927
_reflns_number_total             13684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (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         1.641
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         13684
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.048
_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)+(0.1370P)²+1.1744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          
'SQUEEZE,Compound 4 crystallized as multicrystal in the triclinic space group P1\= . Three unit cells were identified. For each unit cell a separate data reduction was performed.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C2 \\sim C3-C1
 with sigma of 0.001
 O3-C3 \\sim O3-C4
 with sigma of 0.001
 O3-C4 \\sim O5-C0AA \\sim O5-C3 \\sim O3-C3
 with sigma of 0.001
 C2-C1 \\sim C3-C1 \\sim C2-C0AA \\sim C4-C2
 with sigma of 0.001
 C4-C1 \\sim C3-C2
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O5)
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(O5)
Uanis(C0AA) = Uanis(C2) = Uanis(C4) = Uanis(C1) = Uanis(C3)
4. Others
 Sof(H2BD)=Sof(H2BE)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(O3)=1-FVAR(1)
 Sof(H2AB)=Sof(H2AC)=Sof(H3A)=Sof(H3B)=Sof(O5)=Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C010(H010), C013(H013), C014(H014), C01G(H01L), C01T(H3AA), C021(H021)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2BD,H2BE), C2(H2AB,H2AC), C3(H3A,H3B), C4(H4A,H4B),
 C0AA(H0AB,H0AC)
5.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X), C012(H012),
 C015(H015), C017(H017), C019(H019), C01A(H01D), C01C(H01H), C01J(H01S),
 C01K(H01T), C01L(H01U), C01O(H01Z), C01Q(H0AA), C01X(H7AA)
5.d Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C011(H01A,H01B,H01C), C01B(H01E,H01F,H01G), C01F(H01I,
 H01J,H01K), C01H(H01M,H01N,H01O), C01I(H01P,H01Q,H01R), C01M(H01V,H01W,H01X),
 C01N(H01Y,H,HA), C01P(H01,HB,HC), C01R(H1AA,HD,HE), C01S(H2AA,HF,HG),
 C01U(H4AA,HH,HI), C01V(H5AA,HJ,HK), C01W(H6AA,HL,HM), C01Y(H8AA,HN,HO),
 C01Z(H9AA,HP,HQ), C020(H02A,H02B,H02C), C022(H02D,H02E,H02F), C023(H02G,H02H,
 H02I), C024(H02J,H02K,H02L)
;
_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
Ga01 Ga 0.65867(2) 0.83100(2) 0.26107(2) 0.01812(11) Uani 1 1 d . . . . .
Co02 Co 0.41408(3) 0.72715(2) 0.28848(2) 0.01926(13) Uani 1 1 d . . . . .
P003 P 0.51167(6) 0.80412(4) 0.40355(4) 0.02397(16) Uani 1 1 d . . . . .
P004 P 0.47048(5) 0.81796(4) 0.21039(4) 0.02214(16) Uani 1 1 d . . . . .
P005 P 0.60405(5) 0.73102(4) 0.33681(4) 0.02107(16) Uani 1 1 d . . . . .
P006 P 0.42407(6) 0.86619(4) 0.31568(4) 0.02595(17) Uani 1 1 d . . . . .
P007 P 0.68847(6) 0.68078(4) 0.44141(4) 0.02628(17) Uani 1 1 d . . . . .
N008 N 0.76081(18) 0.80321(14) 0.19174(12) 0.0225(4) Uani 1 1 d . . . . .
N009 N 0.31368(18) 0.67122(14) 0.34151(12) 0.0215(4) Uani 1 1 d . . . . .
N00A N 0.73282(18) 0.93912(13) 0.30700(12) 0.0212(4) Uani 1 1 d . . . . .
N00B N 0.33150(17) 0.65686(13) 0.19628(12) 0.0208(4) Uani 1 1 d . . . . .
C00C C 0.6773(2) 1.01348(16) 0.42176(16) 0.0238(5) Uani 1 1 d . . . . .
C00D C 0.1623(2) 0.55079(16) 0.30060(15) 0.0227(5) Uani 1 1 d . . . . .
C00E C 0.2931(2) 0.68574(16) 0.42032(15) 0.0214(5) Uani 1 1 d . . . . .
C00F C 0.2579(2) 0.60439(16) 0.21256(15) 0.0220(5) Uani 1 1 d . . . . .
C00G C 0.6734(2) 1.00075(16) 0.34003(16) 0.0243(5) Uani 1 1 d . . . . .
C00H C 0.1912(2) 0.74889(17) 0.50913(16) 0.0263(5) Uani 1 1 d . . . . .
H00H H 0.1397 0.7845 0.5196 0.032 Uiso 1 1 calc R . . . .
C00I C 0.3312(2) 0.65756(16) 0.11417(15) 0.0231(5) Uani 1 1 d . . . . .
C00J C 0.4032(2) 0.61547(17) 0.07852(16) 0.0262(6) Uani 1 1 d . . . . .
C00K C 0.7267(2) 0.74427(18) 0.12104(15) 0.0258(6) Uani 1 1 d . . . . .
C00L C 0.3418(2) 0.64385(17) 0.47862(16) 0.0259(5) Uani 1 1 d . . . . .
C00M C 0.1230(2) 0.50863(17) 0.22332(16) 0.0242(5) Uani 1 1 d . . . . .
C00N C 0.2174(2) 0.73949(17) 0.43473(15) 0.0236(5) Uani 1 1 d . . . . .
C00O C 0.7529(2) 0.66535(18) 0.12153(16) 0.0279(6) Uani 1 1 d . . . . .
C00P C 0.1770(2) 0.53971(16) 0.16701(15) 0.0231(5) Uani 1 1 d . . . . .
C00Q C 0.2488(2) 0.61194(16) 0.29355(15) 0.0214(5) Uani 1 1 d . . . . .
C00R C 0.8580(2) 0.84636(18) 0.20093(16) 0.0280(6) Uani 1 1 d . . . . .
C00S C 0.6273(2) 1.07714(18) 0.45241(18) 0.0302(6) Uani 1 1 d . . . . .
H00S H 0.6299 1.0875 0.5075 0.036 Uiso 1 1 calc R . . . .
C00T C 0.1161(2) 0.52812(18) 0.36137(16) 0.0274(6) Uani 1 1 d . . . . .
H00T H 0.1395 0.5556 0.4138 0.033 Uiso 1 1 calc R . . . .
C00U C 0.8335(2) 0.96249(18) 0.29922(16) 0.0268(6) Uani 1 1 d . . . . .
C00V C 0.1444(2) 0.50528(18) 0.08896(17) 0.0293(6) Uani 1 1 d . . . . .
H00V H 0.1777 0.5248 0.0498 0.035 Uiso 1 1 calc R . . . .
C00W C 0.1645(2) 0.78393(19) 0.37185(17) 0.0294(6) Uani 1 1 d . . . . .
H00A H 0.2206 0.8180 0.3558 0.044 Uiso 1 1 calc GR . . . .
H00B H 0.1134 0.8173 0.3925 0.044 Uiso 1 1 calc GR . . . .
H00C H 0.1248 0.7456 0.3262 0.044 Uiso 1 1 calc GR . . . .
C00X C 0.0329(2) 0.46252(19) 0.34267(18) 0.0315(6) Uani 1 1 d . . . . .
H00X H 0.0016 0.4458 0.3840 0.038 Uiso 1 1 calc R . . . .
C00Y C 0.2572(2) 0.70095(18) 0.07171(16) 0.0274(6) Uani 1 1 d . . . . .
C00Z C 0.6748(3) 0.7692(2) 0.05138(17) 0.0337(7) Uani 1 1 d . . . . .
C010 C 0.8014(3) 0.63503(18) 0.19691(17) 0.0310(6) Uani 1 1 d . . . . .
H010 H 0.7661 0.6597 0.2393 0.037 Uiso 1 1 calc R . . . .
C011 C 0.6840(3) 0.9547(2) 0.54846(17) 0.0358(7) Uani 1 1 d . . . . .
H01A H 0.7069 1.0044 0.5859 0.054 Uiso 1 1 calc GR . . . .
H01B H 0.7093 0.9095 0.5735 0.054 Uiso 1 1 calc GR . . . .
H01C H 0.6042 0.9469 0.5327 0.054 Uiso 1 1 calc GR . . . .
C012 C 0.4001(3) 0.61775(19) -0.00152(17) 0.0328(6) Uani 1 1 d . . . . .
H012 H 0.4483 0.5887 -0.0267 0.039 Uiso 1 1 calc R . . . .
C013 C 0.7333(2) 0.95988(17) 0.47556(16) 0.0258(5) Uani 1 1 d . . . . .
H013 H 0.7215 0.9047 0.4447 0.031 Uiso 1 1 calc R . . . .
C014 C 0.8114(2) 0.7567(2) 0.47870(17) 0.0325(6) Uani 1 1 d . . . . .
H014 H 0.7824 0.8097 0.4859 0.039 Uiso 1 1 calc R . . . .
C015 C 0.8948(2) 0.91499(19) 0.25688(17) 0.0296(6) Uani 1 1 d . . . . .
H015 H 0.9710 0.9315 0.2675 0.036 Uiso 1 1 calc R . . . .
C016 C 0.2377(2) 0.70816(18) 0.56810(16) 0.0287(6) Uani 1 1 d . . . . .
C017 C 0.3137(2) 0.65629(18) 0.55236(16) 0.0285(6) Uani 1 1 d . . . . .
H017 H 0.3472 0.6288 0.5928 0.034 Uiso 1 1 calc R . . . .
C018 C 0.6156(3) 1.04682(18) 0.29005(18) 0.0334(6) Uani 1 1 d . . . . .
C019 C 0.7322(3) 0.6148(2) 0.04900(18) 0.0367(7) Uani 1 1 d . . . . .
H019 H 0.7499 0.5614 0.0476 0.044 Uiso 1 1 calc R . . . .
C01A C 0.5738(3) 1.12537(18) 0.4036(2) 0.0346(7) Uani 1 1 d . . . . .
H01D H 0.5422 1.1696 0.4256 0.041 Uiso 1 1 calc R . . . .
C01B C 0.4184(3) 0.5837(2) 0.46115(19) 0.0346(7) Uani 1 1 d . . . . .
H01E H 0.3769 0.5361 0.4269 0.052 Uiso 1 1 calc GR . . . .
H01F H 0.4559 0.5685 0.5106 0.052 Uiso 1 1 calc GR . . . .
H01G H 0.4723 0.6073 0.4346 0.052 Uiso 1 1 calc GR . . . .
C01C C 0.6565(3) 0.7159(2) -0.01895(18) 0.0417(8) Uani 1 1 d . . . . .
H01H H 0.6223 0.7324 -0.0667 0.050 Uiso 1 1 calc R . . . .
C01D C 0.0404(2) 0.44498(18) 0.20363(18) 0.0305(6) Uani 1 1 d . . . . .
C01E C 0.3290(3) 0.6610(2) -0.04537(16) 0.0343(7) Uani 1 1 d . . . . .
C01F C 0.8865(3) 1.0467(2) 0.3323(2) 0.0364(7) Uani 1 1 d . . . . .
H01I H 0.8733 1.0809 0.2912 0.055 Uiso 1 1 calc GR . . . .
H01J H 0.9652 1.0462 0.3501 0.055 Uiso 1 1 calc GR . . . .
H01K H 0.8552 1.0677 0.3769 0.055 Uiso 1 1 calc GR . . . .
C01G C 0.7398(3) 0.59290(19) 0.38997(18) 0.0332(6) Uani 1 1 d . . . . .
H01L H 0.7813 0.6108 0.3508 0.040 Uiso 1 1 calc R . . . .
C01H C 0.7785(3) 0.5441(2) 0.19070(19) 0.0372(7) Uani 1 1 d . . . . .
H01M H 0.7006 0.5274 0.1694 0.056 Uiso 1 1 calc GR . . . .
H01N H 0.7988 0.5287 0.2432 0.056 Uiso 1 1 calc GR . . . .
H01O H 0.8213 0.5180 0.1556 0.056 Uiso 1 1 calc GR . . . .
C01I C 0.4823(3) 0.5705(2) 0.12613(18) 0.0347(7) Uani 1 1 d . . . . .
H01P H 0.5299 0.6078 0.1693 0.052 Uiso 1 1 calc GR . . . .
H01Q H 0.5267 0.5442 0.0922 0.052 Uiso 1 1 calc GR . . . .
H01R H 0.4421 0.5299 0.1480 0.052 Uiso 1 1 calc GR . . . .
C01J C 0.5662(3) 1.10982(19) 0.3236(2) 0.0382(7) Uani 1 1 d . . . . .
H01S H 0.5269 1.1422 0.2905 0.046 Uiso 1 1 calc R . . . .
C01K C 0.2583(3) 0.70229(19) -0.00756(17) 0.0328(6) Uani 1 1 d . . . . .
H01T H 0.2093 0.7324 -0.0367 0.039 Uiso 1 1 calc R . . . .
C01L C -0.0044(2) 0.4222(2) 0.26747(19) 0.0340(6) Uani 1 1 d . . . . .
H01U H -0.0606 0.3788 0.2578 0.041 Uiso 1 1 calc R . . . .
C01M C 0.8560(3) 0.9817(2) 0.5025(2) 0.0416(7) Uani 1 1 d . . . . .
H01V H 0.8904 0.9747 0.4567 0.062 Uiso 1 1 calc GR . . . .
H01W H 0.8851 0.9468 0.5399 0.062 Uiso 1 1 calc GR . . . .
H01X H 0.8714 1.0376 0.5282 0.062 Uiso 1 1 calc GR . . . .
C01N C 0.6406(3) 0.5327(2) 0.3467(2) 0.0395(7) Uani 1 1 d . . . . .
H01Y H 0.6001 0.5151 0.3851 0.059 Uiso 1 1 calc GR . . . .
H H 0.6659 0.4863 0.3188 0.059 Uiso 1 1 calc GR . . . .
HA H 0.5929 0.5584 0.3087 0.059 Uiso 1 1 calc GR . . . .
C01O C 0.0090(3) 0.4105(2) 0.12294(19) 0.0365(7) Uani 1 1 d . . . . .
H01Z H -0.0472 0.3670 0.1067 0.044 Uiso 1 1 calc R . . . .
C01P C 0.8911(3) 0.7649(2) 0.4237(2) 0.0402(7) Uani 1 1 d . . . . .
H01 H 0.9274 0.7163 0.4182 0.060 Uiso 1 1 calc GR . . . .
HB H 0.9459 0.8111 0.4457 0.060 Uiso 1 1 calc GR . . . .
HC H 0.8512 0.7727 0.3718 0.060 Uiso 1 1 calc GR . . . .
C01Q C 0.0602(3) 0.4403(2) 0.06813(18) 0.0366(7) Uani 1 1 d . . . . .
H0AA H 0.0383 0.4163 0.0144 0.044 Uiso 1 1 calc R . . . .
C01R C 0.9330(3) 0.8259(2) 0.1449(2) 0.0398(7) Uani 1 1 d . . . . .
H1AA H 0.9247 0.7679 0.1284 0.060 Uiso 1 1 calc GR . . . .
HD H 1.0088 0.8442 0.1716 0.060 Uiso 1 1 calc GR . . . .
HE H 0.9141 0.8525 0.0985 0.060 Uiso 1 1 calc GR . . . .
C01S C 0.2088(3) 0.7199(2) 0.64833(18) 0.0417(8) Uani 1 1 d . . . . .
H2AA H 0.2309 0.7756 0.6733 0.063 Uiso 1 1 calc GR . . . .
HF H 0.2469 0.6844 0.6812 0.063 Uiso 1 1 calc GR . . . .
HG H 0.1298 0.7074 0.6426 0.063 Uiso 1 1 calc GR . . . .
C01T C 0.6369(4) 0.8516(2) 0.04938(18) 0.0475(9) Uani 1 1 d . . . . .
H3AA H 0.6427 0.8773 0.1052 0.057 Uiso 1 1 calc R . . . .
C01U C 0.8146(3) 0.5534(2) 0.4502(2) 0.0455(8) Uani 1 1 d . . . . .
H4AA H 0.8857 0.5858 0.4670 0.068 Uiso 1 1 calc GR . . . .
HH H 0.8242 0.4997 0.4259 0.068 Uiso 1 1 calc GR . . . .
HI H 0.7815 0.5494 0.4961 0.068 Uiso 1 1 calc GR . . . .
C01V C 0.1781(3) 0.7451(2) 0.11070(19) 0.0395(7) Uani 1 1 d . . . . .
H5AA H 0.1291 0.7067 0.1286 0.059 Uiso 1 1 calc GR . . . .
HJ H 0.1351 0.7737 0.0728 0.059 Uiso 1 1 calc GR . . . .
HK H 0.2185 0.7834 0.1560 0.059 Uiso 1 1 calc GR . . . .
C01W C 0.3301(4) 0.6646(2) -0.13092(19) 0.0490(9) Uani 1 1 d . . . . .
H6AA H 0.3919 0.6387 -0.1451 0.074 Uiso 1 1 calc GR . . . .
HL H 0.3374 0.7206 -0.1392 0.074 Uiso 1 1 calc GR . . . .
HM H 0.2619 0.6367 -0.1640 0.074 Uiso 1 1 calc GR . . . .
C01X C 0.6870(3) 0.6401(2) -0.02054(18) 0.0418(8) Uani 1 1 d . . . . .
H7AA H 0.6770 0.6052 -0.0693 0.050 Uiso 1 1 calc R . . . .
C01Y C 0.9242(3) 0.6576(2) 0.2244(2) 0.0455(8) Uani 1 1 d . . . . .
H8AA H 0.9609 0.6382 0.1821 0.068 Uiso 1 1 calc GR . . . .
HN H 0.9505 0.6331 0.2711 0.068 Uiso 1 1 calc GR . . . .
HO H 0.9402 0.7159 0.2375 0.068 Uiso 1 1 calc GR . . . .
C01Z C 0.8711(3) 0.7456(3) 0.5609(2) 0.0504(9) Uani 1 1 d . . . . .
H9AA H 0.8192 0.7443 0.5960 0.076 Uiso 1 1 calc GR . . . .
HP H 0.9287 0.7903 0.5819 0.076 Uiso 1 1 calc GR . . . .
HQ H 0.9037 0.6952 0.5574 0.076 Uiso 1 1 calc GR . . . .
C020 C 0.5179(4) 0.8465(3) 0.0074(2) 0.0548(10) Uani 1 1 d . . . . .
H02A H 0.5107 0.8253 -0.0486 0.082 Uiso 1 1 calc GR . . . .
H02B H 0.4937 0.8999 0.0125 0.082 Uiso 1 1 calc GR . . . .
H02C H 0.4729 0.8108 0.0312 0.082 Uiso 1 1 calc GR . . . .
C021 C 0.6058(4) 1.0327(2) 0.2010(2) 0.0602(13) Uani 1 1 d . . . . .
H021 H 0.6345 0.9809 0.1866 0.072 Uiso 1 1 calc R . . . .
C022 C 0.6723(4) 1.0985(4) 0.1726(3) 0.0824(19) Uani 1 1 d . . . . .
H02D H 0.6397 1.1487 0.1798 0.124 Uiso 1 1 calc GR . . . .
H02E H 0.6724 1.0830 0.1166 0.124 Uiso 1 1 calc GR . . . .
H02F H 0.7475 1.1060 0.2031 0.124 Uiso 1 1 calc GR . . . .
C023 C 0.7080(5) 0.9054(3) 0.0116(3) 0.0734(14) Uani 1 1 d . . . . .
H02G H 0.7823 0.9150 0.0436 0.110 Uiso 1 1 calc GR . . . .
H02H H 0.6779 0.9565 0.0085 0.110 Uiso 1 1 calc GR . . . .
H02I H 0.7095 0.8793 -0.0416 0.110 Uiso 1 1 calc GR . . . .
C024 C 0.4878(5) 1.0258(3) 0.1585(3) 0.0782(17) Uani 1 1 d . . . . .
H02J H 0.4457 0.9823 0.1751 0.117 Uiso 1 1 calc GR . . . .
H02K H 0.4832 1.0146 0.1014 0.117 Uiso 1 1 calc GR . . . .
H02L H 0.4579 1.0762 0.1714 0.117 Uiso 1 1 calc GR . . . .
C1 C 0.4408(7) 0.3634(4) 0.2308(6) 0.1433(18) Uani 1 1 d D . . . .
H1A H 0.5134 0.3940 0.2530 0.172 Uiso 1 1 calc R . . . .
H1B H 0.4267 0.3581 0.1726 0.172 Uiso 1 1 calc R . . . .
C2 C 0.3616(7) 0.3989(4) 0.2598(5) 0.1433(18) Uani 1 1 d D . . . .
H2BD H 0.3246 0.4323 0.2229 0.172 Uiso 0.420(8) 1 calc R . P A 2
H2BE H 0.3915 0.4327 0.3115 0.172 Uiso 0.420(8) 1 calc R . P A 2
H2AB H 0.2987 0.3982 0.2157 0.172 Uiso 0.580(8) 1 calc R . P A 1
H2AC H 0.3894 0.4557 0.2805 0.172 Uiso 0.580(8) 1 calc R . P A 1
C3 C 0.4343(8) 0.2909(5) 0.2548(5) 0.1433(18) Uani 1 1 d D . . . .
H3A H 0.5080 0.2733 0.2658 0.172 Uiso 0.580(8) 1 calc R . P A 1
H3B H 0.3878 0.2513 0.2120 0.172 Uiso 0.580(8) 1 calc R . P A 1
C4 C 0.2926(11) 0.3360(6) 0.2672(14) 0.1433(18) Uani 0.420(8) 1 d D . P A 2
H4A H 0.2224 0.3379 0.2307 0.172 Uiso 0.420(8) 1 calc R . P A 2
H4B H 0.2787 0.3454 0.3213 0.172 Uiso 0.420(8) 1 calc R . P A 2
O5 O 0.3868(10) 0.2937(6) 0.3283(6) 0.1433(18) Uani 0.580(8) 1 d D . P A 1
C0AA C 0.3253(13) 0.3657(8) 0.3176(9) 0.1433(18) Uani 0.580(8) 1 d D . P A 1
H0AB H 0.2457 0.3492 0.3021 0.172 Uiso 0.580(8) 1 calc R . P A 1
H0AC H 0.3404 0.4044 0.3671 0.172 Uiso 0.580(8) 1 calc R . P A 1
O3 O 0.3211(8) 0.2510(7) 0.2532(9) 0.1433(18) Uani 0.420(8) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga01 P004 2.3410(7) . ?
Ga01 P005 2.4201(7) . ?
Ga01 N008 1.974(2) . ?
Ga01 N00A 1.976(2) . ?
Co02 P003 2.3082(8) . ?
Co02 P004 2.3436(7) . ?
Co02 P005 2.3670(8) . ?
Co02 P006 2.3319(8) . ?
Co02 N009 1.959(2) . ?
Co02 N00B 1.930(2) . ?
P003 P005 2.1539(9) . ?
P003 P006 2.1591(10) . ?
P004 P006 2.1208(9) . ?
P005 P007 2.2409(9) . ?
P007 C014 1.876(3) . ?
P007 C01G 1.866(3) . ?
N008 C00K 1.451(3) . ?
N008 C00R 1.340(4) . ?
N009 C00E 1.444(3) . ?
N009 C00Q 1.323(3) . ?
N00A C00G 1.458(3) . ?
N00A C00U 1.332(4) . ?
N00B C00F 1.326(4) . ?
N00B C00I 1.437(3) . ?
C00C C00G 1.407(4) . ?
C00C C00S 1.394(4) . ?
C00C C013 1.514(4) . ?
C00D C00M 1.416(4) . ?
C00D C00Q 1.472(4) . ?
C00D C00T 1.387(4) . ?
C00E C00L 1.395(4) . ?
C00E C00N 1.409(4) . ?
C00F C00P 1.461(4) . ?
C00F C00Q 1.433(3) . ?
C00G C018 1.392(4) . ?
C00H H00H 0.9500 . ?
C00H C00N 1.395(4) . ?
C00H C016 1.382(4) . ?
C00I C00J 1.390(4) . ?
C00I C00Y 1.399(4) . ?
C00J C012 1.398(4) . ?
C00J C01I 1.499(4) . ?
C00K C00O 1.407(4) . ?
C00K C00Z 1.402(4) . ?
C00L C017 1.396(4) . ?
C00L C01B 1.505(4) . ?
C00M C00P 1.430(4) . ?
C00M C01D 1.391(4) . ?
C00N C00W 1.499(4) . ?
C00O C010 1.516(4) . ?
C00O C019 1.399(4) . ?
C00P C00V 1.379(4) . ?
C00R C015 1.398(4) . ?
C00R C01R 1.514(4) . ?
C00S H00S 0.9500 . ?
C00S C01A 1.382(5) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.418(4) . ?
C00U C015 1.400(4) . ?
C00U C01F 1.512(4) . ?
C00V H00V 0.9500 . ?
C00V C01Q 1.419(4) . ?
C00W H00A 0.9800 . ?
C00W H00B 0.9800 . ?
C00W H00C 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C01L 1.372(5) . ?
C00Y C01K 1.392(4) . ?
C00Y C01V 1.507(4) . ?
C00Z C01C 1.393(4) . ?
C00Z C01T 1.519(5) . ?
C010 H010 1.0000 . ?
C010 C01H 1.531(5) . ?
C010 C01Y 1.524(5) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C011 C013 1.531(4) . ?
C012 H012 0.9500 . ?
C012 C01E 1.387(5) . ?
C013 H013 1.0000 . ?
C013 C01M 1.521(4) . ?
C014 H014 1.0000 . ?
C014 C01P 1.529(4) . ?
C014 C01Z 1.531(4) . ?
C015 H015 0.9500 . ?
C016 C017 1.396(4) . ?
C016 C01S 1.508(4) . ?
C017 H017 0.9500 . ?
C018 C01J 1.401(4) . ?
C018 C021 1.522(4) . ?
C019 H019 0.9500 . ?
C019 C01X 1.379(5) . ?
C01A H01D 0.9500 . ?
C01A C01J 1.371(5) . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01C H01H 0.9500 . ?
C01C C01X 1.374(5) . ?
C01D C01L 1.426(4) . ?
C01D C01O 1.419(4) . ?
C01E C01K 1.389(5) . ?
C01E C01W 1.508(4) . ?
C01F H01I 0.9800 . ?
C01F H01J 0.9800 . ?
C01F H01K 0.9800 . ?
C01G H01L 1.0000 . ?
C01G C01N 1.543(5) . ?
C01G C01U 1.535(4) . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01I H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01I H01R 0.9800 . ?
C01J H01S 0.9500 . ?
C01K H01T 0.9500 . ?
C01L H01U 0.9500 . ?
C01M H01V 0.9800 . ?
C01M H01W 0.9800 . ?
C01M H01X 0.9800 . ?
C01N H01Y 0.9800 . ?
C01N H 0.9800 . ?
C01N HA 0.9800 . ?
C01O H01Z 0.9500 . ?
C01O C01Q 1.378(5) . ?
C01P H01 0.9800 . ?
C01P HB 0.9800 . ?
C01P HC 0.9800 . ?
C01Q H0AA 0.9500 . ?
C01R H1AA 0.9800 . ?
C01R HD 0.9800 . ?
C01R HE 0.9800 . ?
C01S H2AA 0.9800 . ?
C01S HF 0.9800 . ?
C01S HG 0.9800 . ?
C01T H3AA 1.0000 . ?
C01T C020 1.523(6) . ?
C01T C023 1.522(7) . ?
C01U H4AA 0.9800 . ?
C01U HH 0.9800 . ?
C01U HI 0.9800 . ?
C01V H5AA 0.9800 . ?
C01V HJ 0.9800 . ?
C01V HK 0.9800 . ?
C01W H6AA 0.9800 . ?
C01W HL 0.9800 . ?
C01W HM 0.9800 . ?
C01X H7AA 0.9500 . ?
C01Y H8AA 0.9800 . ?
C01Y HN 0.9800 . ?
C01Y HO 0.9800 . ?
C01Z H9AA 0.9800 . ?
C01Z HP 0.9800 . ?
C01Z HQ 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H021 1.0000 . ?
C021 C022 1.531(8) . ?
C021 C024 1.513(8) . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C023 H02G 0.9800 . ?
C023 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C024 H02J 0.9800 . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.353(6) . ?
C1 C3 1.354(6) . ?
C2 H2BD 0.9900 . ?
C2 H2BE 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 H2AC 0.9900 . ?
C2 C4 1.354(6) . ?
C2 C0AA 1.354(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 O5 1.516(8) . ?
C3 O3 1.516(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O3 1.516(8) . ?
O5 C0AA 1.516(8) . ?
C0AA H0AB 0.9900 . ?
C0AA H0AC 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P004 Ga01 P005 81.93(2) . . ?
N008 Ga01 P004 120.70(7) . . ?
N008 Ga01 P005 117.54(7) . . ?
N008 Ga01 N00A 96.49(9) . . ?
N00A Ga01 P004 117.88(7) . . ?
N00A Ga01 P005 124.67(6) . . ?
P003 Co02 P004 92.49(3) . . ?
P003 Co02 P005 54.85(2) . . ?
P003 Co02 P006 55.46(3) . . ?
P004 Co02 P005 83.02(3) . . ?
P006 Co02 P004 53.95(3) . . ?
P006 Co02 P005 91.46(3) . . ?
N009 Co02 P003 94.00(7) . . ?
N009 Co02 P004 156.96(7) . . ?
N009 Co02 P005 118.55(7) . . ?
N009 Co02 P006 113.59(7) . . ?
N00B Co02 P003 176.10(7) . . ?
N00B Co02 P004 91.29(7) . . ?
N00B Co02 P005 124.77(6) . . ?
N00B Co02 P006 127.99(7) . . ?
N00B Co02 N009 82.87(9) . . ?
P005 P003 Co02 63.97(3) . . ?
P005 P003 P006 102.56(4) . . ?
P006 P003 Co02 62.83(3) . . ?
Ga01 P004 Co02 98.84(3) . . ?
P006 P004 Ga01 97.17(3) . . ?
P006 P004 Co02 62.74(3) . . ?
Co02 P005 Ga01 96.01(2) . . ?
P003 P005 Ga01 97.05(3) . . ?
P003 P005 Co02 61.19(3) . . ?
P003 P005 P007 94.21(3) . . ?
P007 P005 Ga01 134.22(4) . . ?
P007 P005 Co02 127.87(4) . . ?
P003 P006 Co02 61.71(3) . . ?
P004 P006 Co02 63.31(3) . . ?
P004 P006 P003 103.45(4) . . ?
C014 P007 P005 101.09(10) . . ?
C01G P007 P005 99.83(10) . . ?
C01G P007 C014 105.10(15) . . ?
C00K N008 Ga01 121.13(17) . . ?
C00R N008 Ga01 121.31(19) . . ?
C00R N008 C00K 116.8(2) . . ?
C00E N009 Co02 132.30(18) . . ?
C00Q N009 Co02 112.50(16) . . ?
C00Q N009 C00E 115.1(2) . . ?
C00G N00A Ga01 120.90(17) . . ?
C00U N00A Ga01 121.76(18) . . ?
C00U N00A C00G 116.7(2) . . ?
C00F N00B Co02 113.29(17) . . ?
C00F N00B C00I 116.3(2) . . ?
C00I N00B Co02 130.19(18) . . ?
C00G C00C C013 121.6(2) . . ?
C00S C00C C00G 118.1(3) . . ?
C00S C00C C013 120.3(2) . . ?
C00M C00D C00Q 105.4(2) . . ?
C00T C00D C00M 118.8(3) . . ?
C00T C00D C00Q 135.8(3) . . ?
C00L C00E N009 120.7(2) . . ?
C00L C00E C00N 121.4(2) . . ?
C00N C00E N009 117.8(2) . . ?
N00B C00F C00P 135.7(2) . . ?
N00B C00F C00Q 115.6(2) . . ?
C00Q C00F C00P 108.7(2) . . ?
C00C C00G N00A 119.5(2) . . ?
C018 C00G N00A 119.1(2) . . ?
C018 C00G C00C 121.4(2) . . ?
C00N C00H H00H 118.9 . . ?
C016 C00H H00H 118.9 . . ?
C016 C00H C00N 122.2(3) . . ?
C00J C00I N00B 120.0(2) . . ?
C00J C00I C00Y 121.4(2) . . ?
C00Y C00I N00B 118.6(2) . . ?
C00I C00J C012 118.1(3) . . ?
C00I C00J C01I 119.9(2) . . ?
C012 C00J C01I 122.0(3) . . ?
C00O C00K N008 120.2(2) . . ?
C00Z C00K N008 118.5(3) . . ?
C00Z C00K C00O 121.1(3) . . ?
C00E C00L C017 118.4(2) . . ?
C00E C00L C01B 120.8(2) . . ?
C017 C00L C01B 120.8(3) . . ?
C00D C00M C00P 112.3(2) . . ?
C01D C00M C00D 124.3(3) . . ?
C01D C00M C00P 123.5(3) . . ?
C00E C00N C00W 121.3(2) . . ?
C00H C00N C00E 117.9(3) . . ?
C00H C00N C00W 120.8(2) . . ?
C00K C00O C010 122.2(2) . . ?
C019 C00O C00K 117.3(3) . . ?
C019 C00O C010 120.4(3) . . ?
C00M C00P C00F 105.3(2) . . ?
C00V C00P C00F 136.5(3) . . ?
C00V C00P C00M 118.1(3) . . ?
N009 C00Q C00D 136.2(2) . . ?
N009 C00Q C00F 115.4(2) . . ?
C00F C00Q C00D 108.3(2) . . ?
N008 C00R C015 124.3(2) . . ?
N008 C00R C01R 120.3(3) . . ?
C015 C00R C01R 115.2(3) . . ?
C00C C00S H00S 119.6 . . ?
C01A C00S C00C 120.8(3) . . ?
C01A C00S H00S 119.6 . . ?
C00D C00T H00T 121.1 . . ?
C00D C00T C00X 117.8(3) . . ?
C00X C00T H00T 121.1 . . ?
N00A C00U C015 124.1(3) . . ?
N00A C00U C01F 120.5(3) . . ?
C015 C00U C01F 115.3(3) . . ?
C00P C00V H00V 120.5 . . ?
C00P C00V C01Q 118.9(3) . . ?
C01Q C00V H00V 120.5 . . ?
C00N C00W H00A 109.5 . . ?
C00N C00W H00B 109.5 . . ?
C00N C00W H00C 109.5 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C00T C00X H00X 118.6 . . ?
C01L C00X C00T 122.8(3) . . ?
C01L C00X H00X 118.6 . . ?
C00I C00Y C01V 120.9(2) . . ?
C01K C00Y C00I 118.3(3) . . ?
C01K C00Y C01V 120.8(3) . . ?
C00K C00Z C01T 122.8(3) . . ?
C01C C00Z C00K 118.6(3) . . ?
C01C C00Z C01T 118.6(3) . . ?
C00O C010 H010 107.4 . . ?
C00O C010 C01H 112.7(3) . . ?
C00O C010 C01Y 114.0(3) . . ?
C01H C010 H010 107.4 . . ?
C01Y C010 H010 107.4 . . ?
C01Y C010 C01H 107.7(3) . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C013 C011 H01A 109.5 . . ?
C013 C011 H01B 109.5 . . ?
C013 C011 H01C 109.5 . . ?
C00J C012 H012 118.9 . . ?
C01E C012 C00J 122.2(3) . . ?
C01E C012 H012 118.9 . . ?
C00C C013 C011 113.0(2) . . ?
C00C C013 H013 106.8 . . ?
C00C C013 C01M 114.5(3) . . ?
C011 C013 H013 106.8 . . ?
C01M C013 C011 108.5(3) . . ?
C01M C013 H013 106.8 . . ?
P007 C014 H014 105.7 . . ?
C01P C014 P007 116.7(2) . . ?
C01P C014 H014 105.7 . . ?
C01P C014 C01Z 111.0(3) . . ?
C01Z C014 P007 111.3(2) . . ?
C01Z C014 H014 105.7 . . ?
C00R C015 C00U 128.3(3) . . ?
C00R C015 H015 115.9 . . ?
C00U C015 H015 115.9 . . ?
C00H C016 C017 118.5(2) . . ?
C00H C016 C01S 121.2(3) . . ?
C017 C016 C01S 120.2(3) . . ?
C00L C017 H017 119.2 . . ?
C016 C017 C00L 121.6(3) . . ?
C016 C017 H017 119.2 . . ?
C00G C018 C01J 118.3(3) . . ?
C00G C018 C021 122.9(3) . . ?
C01J C018 C021 118.8(3) . . ?
C00O C019 H019 119.0 . . ?
C01X C019 C00O 122.0(3) . . ?
C01X C019 H019 119.0 . . ?
C00S C01A H01D 119.8 . . ?
C01J C01A C00S 120.4(3) . . ?
C01J C01A H01D 119.8 . . ?
C00L C01B H01E 109.5 . . ?
C00L C01B H01F 109.5 . . ?
C00L C01B H01G 109.5 . . ?
H01E C01B H01F 109.5 . . ?
H01E C01B H01G 109.5 . . ?
H01F C01B H01G 109.5 . . ?
C00Z C01C H01H 119.4 . . ?
C01X C01C C00Z 121.2(3) . . ?
C01X C01C H01H 119.4 . . ?
C00M C01D C01L 115.7(3) . . ?
C00M C01D C01O 117.1(3) . . ?
C01O C01D C01L 127.2(3) . . ?
C012 C01E C01K 117.9(3) . . ?
C012 C01E C01W 121.0(3) . . ?
C01K C01E C01W 121.1(3) . . ?
C00U C01F H01I 109.5 . . ?
C00U C01F H01J 109.5 . . ?
C00U C01F H01K 109.5 . . ?
H01I C01F H01J 109.5 . . ?
H01I C01F H01K 109.5 . . ?
H01J C01F H01K 109.5 . . ?
P007 C01G H01L 109.6 . . ?
C01N C01G P007 108.3(2) . . ?
C01N C01G H01L 109.6 . . ?
C01U C01G P007 110.0(2) . . ?
C01U C01G H01L 109.6 . . ?
C01U C01G C01N 109.8(3) . . ?
C010 C01H H01M 109.5 . . ?
C010 C01H H01N 109.5 . . ?
C010 C01H H01O 109.5 . . ?
H01M C01H H01N 109.5 . . ?
H01M C01H H01O 109.5 . . ?
H01N C01H H01O 109.5 . . ?
C00J C01I H01P 109.5 . . ?
C00J C01I H01Q 109.5 . . ?
C00J C01I H01R 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
H01P C01I H01R 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
C018 C01J H01S 119.5 . . ?
C01A C01J C018 120.9(3) . . ?
C01A C01J H01S 119.5 . . ?
C00Y C01K H01T 119.0 . . ?
C01E C01K C00Y 122.0(3) . . ?
C01E C01K H01T 119.0 . . ?
C00X C01L C01D 120.6(3) . . ?
C00X C01L H01U 119.7 . . ?
C01D C01L H01U 119.7 . . ?
C013 C01M H01V 109.5 . . ?
C013 C01M H01W 109.5 . . ?
C013 C01M H01X 109.5 . . ?
H01V C01M H01W 109.5 . . ?
H01V C01M H01X 109.5 . . ?
H01W C01M H01X 109.5 . . ?
C01G C01N H01Y 109.5 . . ?
C01G C01N H 109.5 . . ?
C01G C01N HA 109.5 . . ?
H01Y C01N H 109.5 . . ?
H01Y C01N HA 109.5 . . ?
H C01N HA 109.5 . . ?
C01D C01O H01Z 120.0 . . ?
C01Q C01O C01D 119.9(3) . . ?
C01Q C01O H01Z 120.0 . . ?
C014 C01P H01 109.5 . . ?
C014 C01P HB 109.5 . . ?
C014 C01P HC 109.5 . . ?
H01 C01P HB 109.5 . . ?
H01 C01P HC 109.5 . . ?
HB C01P HC 109.5 . . ?
C00V C01Q H0AA 118.8 . . ?
C01O C01Q C00V 122.5(3) . . ?
C01O C01Q H0AA 118.8 . . ?
C00R C01R H1AA 109.5 . . ?
C00R C01R HD 109.5 . . ?
C00R C01R HE 109.5 . . ?
H1AA C01R HD 109.5 . . ?
H1AA C01R HE 109.5 . . ?
HD C01R HE 109.5 . . ?
C016 C01S H2AA 109.5 . . ?
C016 C01S HF 109.5 . . ?
C016 C01S HG 109.5 . . ?
H2AA C01S HF 109.5 . . ?
H2AA C01S HG 109.5 . . ?
HF C01S HG 109.5 . . ?
C00Z C01T H3AA 107.6 . . ?
C00Z C01T C020 111.6(3) . . ?
C00Z C01T C023 112.3(3) . . ?
C020 C01T H3AA 107.6 . . ?
C023 C01T H3AA 107.6 . . ?
C023 C01T C020 109.9(3) . . ?
C01G C01U H4AA 109.5 . . ?
C01G C01U HH 109.5 . . ?
C01G C01U HI 109.5 . . ?
H4AA C01U HH 109.5 . . ?
H4AA C01U HI 109.5 . . ?
HH C01U HI 109.5 . . ?
C00Y C01V H5AA 109.5 . . ?
C00Y C01V HJ 109.5 . . ?
C00Y C01V HK 109.5 . . ?
H5AA C01V HJ 109.5 . . ?
H5AA C01V HK 109.5 . . ?
HJ C01V HK 109.5 . . ?
C01E C01W H6AA 109.5 . . ?
C01E C01W HL 109.5 . . ?
C01E C01W HM 109.5 . . ?
H6AA C01W HL 109.5 . . ?
H6AA C01W HM 109.5 . . ?
HL C01W HM 109.5 . . ?
C019 C01X H7AA 120.2 . . ?
C01C C01X C019 119.6(3) . . ?
C01C C01X H7AA 120.2 . . ?
C010 C01Y H8AA 109.5 . . ?
C010 C01Y HN 109.5 . . ?
C010 C01Y HO 109.5 . . ?
H8AA C01Y HN 109.5 . . ?
H8AA C01Y HO 109.5 . . ?
HN C01Y HO 109.5 . . ?
C014 C01Z H9AA 109.5 . . ?
C014 C01Z HP 109.5 . . ?
C014 C01Z HQ 109.5 . . ?
H9AA C01Z HP 109.5 . . ?
H9AA C01Z HQ 109.5 . . ?
HP C01Z HQ 109.5 . . ?
C01T C020 H02A 109.5 . . ?
C01T C020 H02B 109.5 . . ?
C01T C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C018 C021 H021 107.9 . . ?
C018 C021 C022 112.4(4) . . ?
C022 C021 H021 107.9 . . ?
C024 C021 C018 111.0(4) . . ?
C024 C021 H021 107.9 . . ?
C024 C021 C022 109.4(3) . . ?
C021 C022 H02D 109.5 . . ?
C021 C022 H02E 109.5 . . ?
C021 C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C01T C023 H02G 109.5 . . ?
C01T C023 H02H 109.5 . . ?
C01T C023 H02I 109.5 . . ?
H02G C023 H02H 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C021 C024 H02J 109.5 . . ?
C021 C024 H02K 109.5 . . ?
C021 C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
H1A C1 H1B 109.1 . . ?
C2 C1 H1A 111.2 . . ?
C2 C1 H1B 111.2 . . ?
C2 C1 C3 103.0(4) . . ?
C3 C1 H1A 111.2 . . ?
C3 C1 H1B 111.2 . . ?
C1 C2 H2BD 111.2 . . ?
C1 C2 H2BE 111.2 . . ?
C1 C2 H2AB 108.3 . . ?
C1 C2 H2AC 108.3 . . ?
C1 C2 C4 103.0(4) . . ?
C1 C2 C0AA 115.9(7) . . ?
H2BD C2 H2BE 109.1 . . ?
H2AB C2 H2AC 107.4 . . ?
C4 C2 H2BD 111.2 . . ?
C4 C2 H2BE 111.2 . . ?
C0AA C2 H2AB 108.3 . . ?
C0AA C2 H2AC 108.3 . . ?
C1 C3 H3A 109.4 . . ?
C1 C3 H3B 109.4 . . ?
C1 C3 O5 111.2(6) . . ?
C1 C3 O3 117.0(8) . . ?
H3A C3 H3B 108.0 . . ?
O5 C3 H3A 109.4 . . ?
O5 C3 H3B 109.4 . . ?
C2 C4 H4A 107.0 . . ?
C2 C4 H4B 107.0 . . ?
C2 C4 O3 121.2(8) . . ?
H4A C4 H4B 106.8 . . ?
O3 C4 H4A 107.0 . . ?
O3 C4 H4B 107.0 . . ?
C0AA O5 C3 97.7(8) . . ?
C2 C0AA O5 105.8(7) . . ?
C2 C0AA H0AB 110.6 . . ?
C2 C0AA H0AC 110.6 . . ?
O5 C0AA H0AB 110.6 . . ?
O5 C0AA H0AC 110.6 . . ?
H0AB C0AA H0AC 108.7 . . ?
C4 O3 C3 84.4(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 543.0 79.5 thf

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 6.028
_oxdiff_exptl_absorpt_empirical_full_min 0.272
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_[MesBIAN)Co(P5)(iPr)2Ga(Dippnacnac)]_multicrystal3
_database_code_depnum_ccdc_archive 'CCDC 1861836'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2017-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H83 Co Ga N4 P5, C3 H7'
_chemical_formula_sum            'C68 H90 Co Ga N4 P5'
_chemical_formula_weight         1246.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 O1 H87 N2 P5 Co1 Ga1'
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'
Ga Ga -1.2846 0.7763 '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                   12.0909(7)
_cell_length_b                   12.7157(7)
_cell_length_c                   21.8419(9)
_cell_angle_alpha                99.628(4)
_cell_angle_beta                 94.661(4)
_cell_angle_gamma                102.632(5)
_cell_volume                     3206.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6010
_cell_measurement_temperature    295.99(10)
_cell_measurement_theta_max      73.7970
_cell_measurement_theta_min      10.4150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1318
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 -1 0.1047
4 -3 -11 0.1203
2 -8 3 0.2527
8 0 1 0.1010
1 1 13 0.0365
-7 0 5 0.0928
1 -8 2 0.2530
5 4 -5 0.0835
-1 -4 -11 0.1147
-1 5 -12 0.0794
4 -8 4 0.2303
4 1 -12 0.0859
5 -3 -11 0.1120
-2 -2 -11 0.1203
1 -4 -12 0.0995
-3 6 -10 0.0914
1 5 -13 0.0749
0 8 -2 0.0437

_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.155
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
-7.7805 -0.3608 -1.1631 -0.1566 -1.0041 -0.2622
3.8287 -3.4540 -10.7744 -0.8211 0.4384 -0.3324
1.5309 -8.2874 3.2134 0.0575 0.1915 -0.9859
7.7499 -0.3296 1.0214 0.1307 0.9980 0.1754
0.8881 0.8715 13.2460 0.9801 0.1715 0.1444
-6.8506 0.0515 5.3574 0.3296 -0.8565 -0.1796
0.5860 -7.9181 2.1584 -0.0180 0.0666 -0.9671
5.0869 3.8167 -5.4989 -0.2674 0.6382 0.6117
-1.0332 -3.5875 -11.1509 -0.8917 -0.1873 -0.4846
-0.6131 5.3421 -11.9708 -0.7462 -0.1170 0.6375
4.4495 -8.0601 4.0000 0.1435 0.5698 -0.8758
4.0654 1.3331 -12.4444 -0.8316 0.4724 0.2684
4.8308 -2.8105 -10.8377 -0.8028 0.5682 -0.2246
-1.9436 -2.1598 -10.6624 -0.8320 -0.2990 -0.3318
0.9100 -3.6813 -11.5610 -0.9071 0.0601 -0.4426
-2.5524 5.8039 -10.1589 -0.6216 -0.3572 0.6426
1.2995 4.5579 -12.5226 -0.7877 0.1244 0.5927
0.3856 7.8712 -2.3634 0.0103 0.0571 0.9881

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19055
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.793
_diffrn_reflns_theta_min         3.629
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  25.00   0.50   10.00    --  -44.94  57.00-180.00  182
  2  ω     15.00 116.00   0.50   10.00    --   44.94  77.00  30.00  202
  3  ω    -20.00  75.00   0.50   10.00    --   44.94 -99.00 -60.00  190
  4  ω     61.00 129.00   0.50   40.00    --  104.50 -45.00-180.00  136
  5  ω     34.00 135.00   0.50   40.00    --  104.50 -15.00   0.00  202
  6  ω     29.00 109.00   0.50   40.00    --  104.50 -94.00-120.00  160
  7  ω     38.00 114.00   0.50   40.00    --  104.50 -45.00  90.00  152
  8  ω     40.00 131.00   0.50   40.00    --  104.50 -61.00 -60.00  182
  9  ω     45.00 121.00   0.50   40.00    --  104.50-125.00 150.00  152
 10  ω     66.00 168.00   0.50   40.00    --  104.50  15.00  30.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0083330000
_diffrn_orient_matrix_UB_12      0.0225066000
_diffrn_orient_matrix_UB_13      0.0719554000
_diffrn_orient_matrix_UB_21      0.1283238000
_diffrn_orient_matrix_UB_22      0.0022247000
_diffrn_orient_matrix_UB_23      0.0041955000
_diffrn_orient_matrix_UB_31      0.0278082000
_diffrn_orient_matrix_UB_32      0.1244310000
_diffrn_orient_matrix_UB_33      0.0008471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10162
_reflns_number_total             12115
_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 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (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         1.535
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         12115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.040
_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)+(0.1651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2323
_refine_special_details          
'Compound 4 crystallized as multicrystal in the triclinic space group P1\= . Three unit cells were identified. For each unit cell a separate data reduction was performed.'
_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 Ternary CH refined with riding coordinates:
 C013(H013), C01C(H01I), C01I(H01U), C01R(H3AA), C01Y(H0BA), C021(H021)
2.b Secondary CH2 refined with riding coordinates:
 C025(H02M,H02N), C026(H02O,H02P)
2.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00R(H00R), C00T(H00T), C00V(H00V), C00X(H00X),
 C010(H010), C012(H012), C015(H015), C016(H016), C01A(H01G), C01B(H01H),
 C01D(H01J), C01H(H01T), C01N(H01), C01Q(H2AA), C01S(H4AA)
2.d Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C017(H01D,H01E,H01F), C01E(H01K,H01L,H01M), C01F(H01N,
 H01O,H01P), C01G(H01Q,H01R,H01S), C01J(H01V,H01W,H01X), C01K(H01Y,H,HA),
 C01M(H01Z,HB,HC), C01O(H0AA,HD,HE), C01P(H1AA,HF,HG), C01T(H5AA,HH,HI),
 C01U(H6AA,HJ,HK), C01V(H7AA,HL,HM), C01W(H8AA,HN,HO), C01X(H9AA,HP,HQ),
 C01Z(H1BA,HR,HS), C020(H02A,H02B,H02C), C022(H02D,H02E,H02F), C023(H02G,H02H,
 H02I), C024(H02J,H02K,H02L), C027(H02Q,H02R,H02S)
;
_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
Ga01 Ga 0.67076(4) 0.09577(4) 0.22701(2) 0.01992(16) Uani 1 1 d . . . . .
Co02 Co 0.84778(5) 0.35571(5) 0.29697(3) 0.02082(18) Uani 1 1 d . . . . .
P003 P 0.76330(9) 0.18909(8) 0.32521(5) 0.0246(2) Uani 1 1 d . . . . .
P004 P 0.74721(9) 0.27038(8) 0.19826(5) 0.0228(2) Uani 1 1 d . . . . .
P005 P 0.93296(9) 0.20891(9) 0.30233(5) 0.0293(2) Uani 1 1 d . . . . .
P006 P 0.92562(9) 0.26950(9) 0.21563(5) 0.0274(2) Uani 1 1 d . . . . .
P007 P 0.76624(10) 0.32364(9) 0.10617(5) 0.0290(2) Uani 1 1 d . . . . .
N008 N 0.7885(3) 0.4361(3) 0.36463(15) 0.0217(6) Uani 1 1 d . . . . .
N009 N 0.5033(3) 0.0404(3) 0.21599(16) 0.0226(7) Uani 1 1 d . . . . .
N00A N 0.9627(3) 0.4947(3) 0.30645(16) 0.0232(7) Uani 1 1 d . . . . .
N00B N 0.7066(3) -0.0458(3) 0.19042(16) 0.0217(6) Uani 1 1 d . . . . .
C00C C 0.8501(3) 0.6271(3) 0.43535(19) 0.0227(8) Uani 1 1 d . . . . .
C00D C 1.0645(3) 0.5231(3) 0.2769(2) 0.0244(8) Uani 1 1 d . . . . .
C00E C 0.5919(4) 0.3935(3) 0.3913(2) 0.0258(8) Uani 1 1 d . . . . .
C00F C 0.7073(3) 0.3971(3) 0.40494(19) 0.0222(7) Uani 1 1 d . . . . .
C00G C 0.9448(3) 0.5715(3) 0.35072(17) 0.0208(7) Uani 1 1 d . . . . .
C00H C 0.4294(3) 0.0944(3) 0.25312(19) 0.0242(8) Uani 1 1 d . . . . .
C00I C 0.8490(3) 0.5383(3) 0.38331(18) 0.0223(8) Uani 1 1 d . . . . .
C00J C 0.4107(4) 0.0667(3) 0.3116(2) 0.0272(8) Uani 1 1 d . . . . .
C00K C 0.6724(4) 0.3362(4) 0.5015(2) 0.0288(9) Uani 1 1 d . . . . .
H00K H 0.6991 0.3154 0.5377 0.035 Uiso 1 1 calc R . . . .
C00L C 0.7487(4) 0.3676(3) 0.4596(2) 0.0252(8) Uani 1 1 d . . . . .
C00M C 0.5111(4) -0.1255(3) 0.1459(2) 0.0248(8) Uani 1 1 d . . . . .
H00M H 0.4682 -0.1772 0.1124 0.030 Uiso 1 1 calc R . . . .
C00N C 0.6259(4) -0.1281(3) 0.1569(2) 0.0260(8) Uani 1 1 d . . . . .
C00O C 0.9460(3) 0.7128(3) 0.43111(19) 0.0241(8) Uani 1 1 d . . . . .
C00P C 0.4525(3) -0.0556(3) 0.17851(19) 0.0237(8) Uani 1 1 d . . . . .
C00Q C 0.3694(3) 0.1622(3) 0.2266(2) 0.0266(8) Uani 1 1 d . . . . .
C00R C 1.1078(4) 0.7545(3) 0.3748(2) 0.0272(8) Uani 1 1 d . . . . .
H00R H 1.1507 0.7375 0.3427 0.033 Uiso 1 1 calc R . . . .
C00S C 0.9815(4) 0.8108(3) 0.4755(2) 0.0281(9) Uani 1 1 d . . . . .
C00T C 1.1438(4) 0.8540(4) 0.4183(2) 0.0320(9) Uani 1 1 d . . . . .
H00T H 1.2110 0.9027 0.4141 0.038 Uiso 1 1 calc R . . . .
C00U C 1.0073(3) 0.6828(3) 0.38094(19) 0.0225(8) Uani 1 1 d . . . . .
C00V C 0.7889(4) 0.6420(4) 0.4851(2) 0.0275(8) Uani 1 1 d . . . . .
H00V H 0.7264 0.5876 0.4895 0.033 Uiso 1 1 calc R . . . .
C00W C 1.0616(4) 0.5730(3) 0.2248(2) 0.0287(9) Uani 1 1 d . . . . .
C00X C 0.9156(4) 0.8235(4) 0.5261(2) 0.0337(10) Uani 1 1 d . . . . .
H00X H 0.9355 0.8871 0.5567 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.9087(4) -0.0418(3) 0.1762(2) 0.0290(9) Uani 1 1 d . . . . .
C00Z C 1.1661(4) 0.5042(3) 0.3031(2) 0.0290(9) Uani 1 1 d . . . . .
C010 C 0.2807(4) 0.1923(4) 0.2572(2) 0.0328(9) Uani 1 1 d . . . . .
H010 H 0.2386 0.2359 0.2401 0.039 Uiso 1 1 calc R . . . .
C011 C 0.8165(3) -0.0648(3) 0.2112(2) 0.0236(8) Uani 1 1 d . . . . .
C012 C 1.0841(4) 0.8822(3) 0.4667(2) 0.0330(9) Uani 1 1 d . . . . .
H012 H 1.1113 0.9490 0.4941 0.040 Uiso 1 1 calc R . . . .
C013 C 0.4009(4) 0.2045(4) 0.1673(2) 0.0302(9) Uani 1 1 d . . . . .
H013 H 0.4838 0.2152 0.1677 0.036 Uiso 1 1 calc R . . . .
C014 C 0.8727(4) 0.3697(4) 0.4742(2) 0.0315(9) Uani 1 1 d . . . . .
H01A H 0.8998 0.3357 0.4376 0.047 Uiso 1 1 calc GR . . . .
H01B H 0.8820 0.3303 0.5074 0.047 Uiso 1 1 calc GR . . . .
H01C H 0.9158 0.4443 0.4869 0.047 Uiso 1 1 calc GR . . . .
C015 C 0.5185(4) 0.3632(4) 0.4353(2) 0.0318(9) Uani 1 1 d . . . . .
H015 H 0.4415 0.3619 0.4273 0.038 Uiso 1 1 calc R . . . .
C016 C 0.8224(4) 0.7418(4) 0.5298(2) 0.0342(10) Uani 1 1 d . . . . .
H016 H 0.7796 0.7521 0.5629 0.041 Uiso 1 1 calc R . . . .
C017 C 0.3239(4) -0.0982(4) 0.1739(2) 0.0309(9) Uani 1 1 d . . . . .
H01D H 0.3040 -0.1165 0.2131 0.046 Uiso 1 1 calc GR . . . .
H01E H 0.2997 -0.1624 0.1415 0.046 Uiso 1 1 calc GR . . . .
H01F H 0.2868 -0.0425 0.1642 0.046 Uiso 1 1 calc GR . . . .
C018 C 0.8284(4) -0.1057(4) 0.2671(2) 0.0292(9) Uani 1 1 d . . . . .
C019 C 0.5579(4) 0.3352(4) 0.4905(2) 0.0321(9) Uani 1 1 d . . . . .
C01A C 0.3215(4) 0.1009(4) 0.3407(2) 0.0331(9) Uani 1 1 d . . . . .
H01G H 0.3074 0.0845 0.3797 0.040 Uiso 1 1 calc R . . . .
C01B C 1.2654(4) 0.5348(4) 0.2748(3) 0.0352(10) Uani 1 1 d . . . . .
H01H H 1.3334 0.5221 0.2916 0.042 Uiso 1 1 calc R . . . .
C01C C 0.6295(4) 0.3664(4) 0.0921(2) 0.0361(10) Uani 1 1 d . . . . .
H01I H 0.5661 0.3092 0.0996 0.043 Uiso 1 1 calc R . . . .
C01D C 1.0132(4) -0.0582(4) 0.1990(3) 0.0381(11) Uani 1 1 d . . . . .
H01J H 1.0751 -0.0434 0.1765 0.046 Uiso 1 1 calc R . . . .
C01E C 1.1716(4) 0.4551(4) 0.3609(2) 0.0345(10) Uani 1 1 d . . . . .
H01K H 1.1520 0.5026 0.3952 0.052 Uiso 1 1 calc GR . . . .
H01L H 1.2476 0.4466 0.3709 0.052 Uiso 1 1 calc GR . . . .
H01M H 1.1188 0.3846 0.3537 0.052 Uiso 1 1 calc GR . . . .
C01F C 0.7589(5) -0.0843(5) 0.3737(2) 0.0428(12) Uani 1 1 d . . . . .
H01N H 0.8209 -0.1090 0.3922 0.064 Uiso 1 1 calc GR . . . .
H01O H 0.6931 -0.1034 0.3950 0.064 Uiso 1 1 calc GR . . . .
H01P H 0.7806 -0.0060 0.3771 0.064 Uiso 1 1 calc GR . . . .
C01G C 0.3729(5) 0.3168(4) 0.1669(2) 0.0394(11) Uani 1 1 d . . . . .
H01Q H 0.2918 0.3086 0.1648 0.059 Uiso 1 1 calc GR . . . .
H01R H 0.3996 0.3445 0.1311 0.059 Uiso 1 1 calc GR . . . .
H01S H 0.4098 0.3671 0.2044 0.059 Uiso 1 1 calc GR . . . .
C01H C 1.1629(4) 0.6023(4) 0.1984(2) 0.0340(10) Uani 1 1 d . . . . .
H01T H 1.1619 0.6356 0.1636 0.041 Uiso 1 1 calc R . . . .
C01I C 0.4811(4) 0.0016(4) 0.3436(2) 0.0306(9) Uani 1 1 d . . . . .
H01U H 0.5543 0.0118 0.3265 0.037 Uiso 1 1 calc R . . . .
C01J C 0.6533(4) -0.2355(4) 0.1312(2) 0.0350(10) Uani 1 1 d . . . . .
H01V H 0.7347 -0.2260 0.1338 0.053 Uiso 1 1 calc GR . . . .
H01W H 0.6204 -0.2596 0.0882 0.053 Uiso 1 1 calc GR . . . .
H01X H 0.6224 -0.2895 0.1550 0.053 Uiso 1 1 calc GR . . . .
C01K C 0.3450(5) 0.1271(4) 0.1060(2) 0.0384(10) Uani 1 1 d . . . . .
H01Y H 0.3717 0.0609 0.1025 0.058 Uiso 1 1 calc GR . . . .
H H 0.3647 0.1621 0.0714 0.058 Uiso 1 1 calc GR . . . .
HA H 0.2636 0.1098 0.1057 0.058 Uiso 1 1 calc GR . . . .
C01L C 1.2650(4) 0.5829(4) 0.2228(3) 0.0390(11) Uani 1 1 d . . . . .
C01M C 0.9532(4) 0.5971(4) 0.1988(2) 0.0357(10) Uani 1 1 d . . . . .
H01Z H 0.8974 0.5295 0.1834 0.054 Uiso 1 1 calc GR . . . .
HB H 0.9681 0.6361 0.1652 0.054 Uiso 1 1 calc GR . . . .
HC H 0.9249 0.6412 0.2311 0.054 Uiso 1 1 calc GR . . . .
C01N C 0.2545(4) 0.1586(4) 0.3121(2) 0.0353(10) Uani 1 1 d . . . . .
H01 H 0.1916 0.1747 0.3301 0.042 Uiso 1 1 calc R . . . .
C01O C 0.5483(4) 0.4220(4) 0.3313(2) 0.0348(10) Uani 1 1 d . . . . .
H0AA H 0.5773 0.4989 0.3322 0.052 Uiso 1 1 calc GR . . . .
HD H 0.4664 0.4053 0.3266 0.052 Uiso 1 1 calc GR . . . .
HE H 0.5735 0.3801 0.2967 0.052 Uiso 1 1 calc GR . . . .
C01P C 0.4783(5) 0.3014(6) 0.5376(3) 0.0506(14) Uani 1 1 d . . . . .
H1AA H 0.5154 0.2669 0.5663 0.076 Uiso 1 1 calc GR . . . .
HF H 0.4099 0.2508 0.5160 0.076 Uiso 1 1 calc GR . . . .
HG H 0.4591 0.3652 0.5601 0.076 Uiso 1 1 calc GR . . . .
C01Q C 0.9352(4) -0.1194(5) 0.2873(3) 0.0413(11) Uani 1 1 d . . . . .
H2AA H 0.9453 -0.1452 0.3243 0.050 Uiso 1 1 calc R . . . .
C01R C 0.7302(4) -0.1395(4) 0.3041(2) 0.0335(10) Uani 1 1 d . . . . .
H3AA H 0.6639 -0.1168 0.2866 0.040 Uiso 1 1 calc R . . . .
C01S C 1.0271(4) -0.0956(5) 0.2539(3) 0.0441(12) Uani 1 1 d . . . . .
H4AA H 1.0980 -0.1049 0.2686 0.053 Uiso 1 1 calc R . . . .
C01T C 0.6366(5) 0.4731(4) 0.1390(3) 0.0438(12) Uani 1 1 d . . . . .
H5AA H 0.6473 0.4601 0.1809 0.066 Uiso 1 1 calc GR . . . .
HH H 0.5672 0.4969 0.1328 0.066 Uiso 1 1 calc GR . . . .
HI H 0.6999 0.5289 0.1326 0.066 Uiso 1 1 calc GR . . . .
C01U C 0.5078(5) 0.0436(5) 0.4143(2) 0.0433(12) Uani 1 1 d . . . . .
H6AA H 0.5432 0.1207 0.4224 0.065 Uiso 1 1 calc GR . . . .
HJ H 0.5588 0.0050 0.4316 0.065 Uiso 1 1 calc GR . . . .
HK H 0.4383 0.0316 0.4332 0.065 Uiso 1 1 calc GR . . . .
C01V C 0.6253(5) 0.1106(5) 0.0445(3) 0.0463(12) Uani 1 1 d . . . . .
H7AA H 0.6010 0.1041 0.0848 0.070 Uiso 1 1 calc GR . . . .
HL H 0.6274 0.0394 0.0221 0.070 Uiso 1 1 calc GR . . . .
HM H 0.5727 0.1403 0.0213 0.070 Uiso 1 1 calc GR . . . .
C01W C 1.3725(5) 0.6129(5) 0.1928(4) 0.0539(16) Uani 1 1 d . . . . .
H8AA H 1.4064 0.6899 0.2063 0.081 Uiso 1 1 calc GR . . . .
HN H 1.3543 0.5964 0.1482 0.081 Uiso 1 1 calc GR . . . .
HO H 1.4252 0.5715 0.2051 0.081 Uiso 1 1 calc GR . . . .
C01X C 1.0067(5) 0.0738(5) 0.1029(3) 0.0505(14) Uani 1 1 d . . . . .
H9AA H 1.0410 0.1287 0.1392 0.076 Uiso 1 1 calc GR . . . .
HP H 0.9903 0.1088 0.0687 0.076 Uiso 1 1 calc GR . . . .
HQ H 1.0584 0.0282 0.0918 0.076 Uiso 1 1 calc GR . . . .
C01Y C 0.7436(4) 0.1863(4) 0.0530(2) 0.0376(10) Uani 1 1 d . . . . .
H0BA H 0.7944 0.1478 0.0726 0.045 Uiso 1 1 calc R . . . .
C01Z C 0.4262(5) -0.1220(4) 0.3288(3) 0.0451(12) Uani 1 1 d . . . . .
H1BA H 0.3511 -0.1350 0.3417 0.068 Uiso 1 1 calc GR . . . .
HR H 0.4722 -0.1597 0.3509 0.068 Uiso 1 1 calc GR . . . .
HS H 0.4209 -0.1487 0.2846 0.068 Uiso 1 1 calc GR . . . .
C020 C 0.6977(5) -0.2653(5) 0.2988(3) 0.0466(12) Uani 1 1 d . . . . .
H02A H 0.6787 -0.3000 0.2555 0.070 Uiso 1 1 calc GR . . . .
H02B H 0.6331 -0.2853 0.3208 0.070 Uiso 1 1 calc GR . . . .
H02C H 0.7611 -0.2889 0.3167 0.070 Uiso 1 1 calc GR . . . .
C021 C 0.8967(5) 0.0038(6) 0.1173(3) 0.0475(13) Uani 1 1 d . . . . .
H021 H 0.8456 0.0534 0.1249 0.057 Uiso 1 1 calc R . . . .
C022 C 0.6088(6) 0.3851(6) 0.0253(3) 0.0565(15) Uani 1 1 d . . . . .
H02D H 0.6752 0.4335 0.0158 0.085 Uiso 1 1 calc GR . . . .
H02E H 0.5444 0.4172 0.0214 0.085 Uiso 1 1 calc GR . . . .
H02F H 0.5937 0.3161 -0.0033 0.085 Uiso 1 1 calc GR . . . .
C023 C 0.7872(6) 0.2014(6) -0.0096(3) 0.0605(16) Uani 1 1 d . . . . .
H02G H 0.7395 0.2377 -0.0316 0.091 Uiso 1 1 calc GR . . . .
H02H H 0.7852 0.1309 -0.0343 0.091 Uiso 1 1 calc GR . . . .
H02I H 0.8642 0.2451 -0.0021 0.091 Uiso 1 1 calc GR . . . .
C024 C 0.8431(6) -0.0758(6) 0.0607(3) 0.0627(17) Uani 1 1 d . . . . .
H02J H 0.8835 -0.1331 0.0541 0.094 Uiso 1 1 calc GR . . . .
H02K H 0.8454 -0.0397 0.0254 0.094 Uiso 1 1 calc GR . . . .
H02L H 0.7651 -0.1069 0.0653 0.094 Uiso 1 1 calc GR . . . .
C025 C 0.0424(6) 0.4853(7) 0.0228(3) 0.0638(18) Uani 1 1 d . . . . .
H02M H 0.0990 0.5517 0.0421 0.077 Uiso 1 1 calc R . . . .
H02N H 0.0022 0.4576 0.0556 0.077 Uiso 1 1 calc R . . . .
C026 C 0.1030(7) 0.4019(7) -0.0058(4) 0.071(2) Uani 1 1 d . . . . .
H02O H 0.1457 0.4304 -0.0376 0.085 Uiso 1 1 calc R . . . .
H02P H 0.0467 0.3360 -0.0262 0.085 Uiso 1 1 calc R . . . .
C027 C 0.1847(8) 0.3715(8) 0.0416(5) 0.089(3) Uani 1 1 d . . . . .
H02Q H 0.2210 0.3182 0.0205 0.133 Uiso 1 1 calc GR . . . .
H02R H 0.1427 0.3411 0.0726 0.133 Uiso 1 1 calc GR . . . .
H02S H 0.2417 0.4359 0.0616 0.133 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
Ga01 P003 2.3320(11) . ?
Ga01 P004 2.4171(11) . ?
Ga01 N009 1.973(3) . ?
Ga01 N00B 1.995(3) . ?
Co02 P003 2.3463(12) . ?
Co02 P004 2.3492(11) . ?
Co02 P005 2.3351(12) . ?
Co02 P006 2.3055(12) . ?
Co02 N008 1.931(3) . ?
Co02 N00A 1.963(4) . ?
P003 P005 2.1222(15) . ?
P004 P006 2.1625(15) . ?
P004 P007 2.2405(14) . ?
P005 P006 2.1629(16) . ?
P007 C01C 1.868(5) . ?
P007 C01Y 1.880(5) . ?
N008 C00F 1.435(5) . ?
N008 C00I 1.322(5) . ?
N009 C00H 1.459(5) . ?
N009 C00P 1.340(5) . ?
N00A C00D 1.441(5) . ?
N00A C00G 1.321(5) . ?
N00B C00N 1.328(6) . ?
N00B C011 1.453(5) . ?
C00C C00I 1.460(6) . ?
C00C C00O 1.427(6) . ?
C00C C00V 1.375(6) . ?
C00D C00W 1.394(6) . ?
C00D C00Z 1.397(6) . ?
C00E C00F 1.392(6) . ?
C00E C015 1.404(6) . ?
C00E C01O 1.503(6) . ?
C00F C00L 1.397(6) . ?
C00G C00I 1.431(5) . ?
C00G C00U 1.466(6) . ?
C00H C00J 1.402(6) . ?
C00H C00Q 1.406(6) . ?
C00J C01A 1.408(6) . ?
C00J C01I 1.518(6) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.395(6) . ?
C00K C019 1.382(7) . ?
C00L C014 1.501(6) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.398(6) . ?
C00M C00P 1.395(6) . ?
C00N C01J 1.504(6) . ?
C00O C00S 1.405(6) . ?
C00O C00U 1.418(6) . ?
C00P C017 1.519(6) . ?
C00Q C010 1.398(6) . ?
C00Q C013 1.529(6) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.408(6) . ?
C00R C00U 1.382(6) . ?
C00S C00X 1.423(7) . ?
C00S C012 1.415(7) . ?
C00T H00T 0.9300 . ?
C00T C012 1.369(7) . ?
C00V H00V 0.9300 . ?
C00V C016 1.423(6) . ?
C00W C01H 1.400(6) . ?
C00W C01M 1.499(7) . ?
C00X H00X 0.9300 . ?
C00X C016 1.374(7) . ?
C00Y C011 1.408(6) . ?
C00Y C01D 1.391(7) . ?
C00Y C021 1.506(7) . ?
C00Z C01B 1.405(6) . ?
C00Z C01E 1.503(7) . ?
C010 H010 0.9300 . ?
C010 C01N 1.378(7) . ?
C011 C018 1.413(6) . ?
C012 H012 0.9300 . ?
C013 H013 0.9800 . ?
C013 C01G 1.538(6) . ?
C013 C01K 1.529(7) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C015 C019 1.389(7) . ?
C016 H016 0.9300 . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C017 H01F 0.9600 . ?
C018 C01Q 1.387(6) . ?
C018 C01R 1.517(6) . ?
C019 C01P 1.515(6) . ?
C01A H01G 0.9300 . ?
C01A C01N 1.383(7) . ?
C01B H01H 0.9300 . ?
C01B C01L 1.378(8) . ?
C01C H01I 0.9800 . ?
C01C C01T 1.539(7) . ?
C01C C022 1.526(8) . ?
C01D H01J 0.9300 . ?
C01D C01S 1.374(8) . ?
C01E H01K 0.9600 . ?
C01E H01L 0.9600 . ?
C01E H01M 0.9600 . ?
C01F H01N 0.9600 . ?
C01F H01O 0.9600 . ?
C01F H01P 0.9600 . ?
C01F C01R 1.539(7) . ?
C01G H01Q 0.9600 . ?
C01G H01R 0.9600 . ?
C01G H01S 0.9600 . ?
C01H H01T 0.9300 . ?
C01H C01L 1.392(8) . ?
C01I H01U 0.9800 . ?
C01I C01U 1.529(7) . ?
C01I C01Z 1.534(7) . ?
C01J H01V 0.9600 . ?
C01J H01W 0.9600 . ?
C01J H01X 0.9600 . ?
C01K H01Y 0.9600 . ?
C01K H 0.9600 . ?
C01K HA 0.9600 . ?
C01L C01W 1.505(6) . ?
C01M H01Z 0.9600 . ?
C01M HB 0.9600 . ?
C01M HC 0.9600 . ?
C01N H01 0.9300 . ?
C01O H0AA 0.9600 . ?
C01O HD 0.9600 . ?
C01O HE 0.9600 . ?
C01P H1AA 0.9600 . ?
C01P HF 0.9600 . ?
C01P HG 0.9600 . ?
C01Q H2AA 0.9300 . ?
C01Q C01S 1.384(8) . ?
C01R H3AA 0.9800 . ?
C01R C020 1.543(8) . ?
C01S H4AA 0.9300 . ?
C01T H5AA 0.9600 . ?
C01T HH 0.9600 . ?
C01T HI 0.9600 . ?
C01U H6AA 0.9600 . ?
C01U HJ 0.9600 . ?
C01U HK 0.9600 . ?
C01V H7AA 0.9600 . ?
C01V HL 0.9600 . ?
C01V HM 0.9600 . ?
C01V C01Y 1.517(8) . ?
C01W H8AA 0.9600 . ?
C01W HN 0.9600 . ?
C01W HO 0.9600 . ?
C01X H9AA 0.9600 . ?
C01X HP 0.9600 . ?
C01X HQ 0.9600 . ?
C01X C021 1.517(8) . ?
C01Y H0BA 0.9800 . ?
C01Y C023 1.531(8) . ?
C01Z H1BA 0.9600 . ?
C01Z HR 0.9600 . ?
C01Z HS 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H021 0.9800 . ?
C021 C024 1.462(10) . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C023 H02G 0.9600 . ?
C023 H02H 0.9600 . ?
C023 H02I 0.9600 . ?
C024 H02J 0.9600 . ?
C024 H02K 0.9600 . ?
C024 H02L 0.9600 . ?
C025 C025 1.518(14) 2_565 ?
C025 H02M 0.9700 . ?
C025 H02N 0.9700 . ?
C025 C026 1.498(12) . ?
C026 H02O 0.9700 . ?
C026 H02P 0.9700 . ?
C026 C027 1.527(11) . ?
C027 H02Q 0.9600 . ?
C027 H02R 0.9600 . ?
C027 H02S 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
P003 Ga01 P004 82.22(4) . . ?
N009 Ga01 P003 119.19(11) . . ?
N009 Ga01 P004 117.84(10) . . ?
N009 Ga01 N00B 96.38(14) . . ?
N00B Ga01 P003 118.73(10) . . ?
N00B Ga01 P004 124.77(10) . . ?
P003 Co02 P004 83.39(4) . . ?
P005 Co02 P003 53.91(4) . . ?
P005 Co02 P004 92.00(4) . . ?
P006 Co02 P003 92.70(4) . . ?
P006 Co02 P004 55.36(4) . . ?
P006 Co02 P005 55.56(4) . . ?
N008 Co02 P003 90.62(10) . . ?
N008 Co02 P004 125.98(10) . . ?
N008 Co02 P005 126.32(11) . . ?
N008 Co02 P006 176.57(11) . . ?
N008 Co02 N00A 83.08(14) . . ?
N00A Co02 P003 154.54(11) . . ?
N00A Co02 P004 120.13(11) . . ?
N00A Co02 P005 111.44(10) . . ?
N00A Co02 P006 93.55(10) . . ?
Ga01 P003 Co02 98.31(4) . . ?
P005 P003 Ga01 97.26(5) . . ?
P005 P003 Co02 62.77(4) . . ?
Co02 P004 Ga01 95.89(4) . . ?
P006 P004 Ga01 96.87(5) . . ?
P006 P004 Co02 61.30(4) . . ?
P006 P004 P007 93.49(6) . . ?
P007 P004 Ga01 133.27(5) . . ?
P007 P004 Co02 128.52(6) . . ?
P003 P005 Co02 63.31(4) . . ?
P003 P005 P006 103.53(6) . . ?
P006 P005 Co02 61.53(4) . . ?
P004 P006 Co02 63.35(4) . . ?
P004 P006 P005 102.35(6) . . ?
P005 P006 Co02 62.92(4) . . ?
C01C P007 P004 100.69(16) . . ?
C01C P007 C01Y 104.6(2) . . ?
C01Y P007 P004 100.11(17) . . ?
C00F N008 Co02 130.0(3) . . ?
C00I N008 Co02 112.9(3) . . ?
C00I N008 C00F 115.7(3) . . ?
C00H N009 Ga01 122.3(3) . . ?
C00P N009 Ga01 121.3(3) . . ?
C00P N009 C00H 116.0(3) . . ?
C00D N00A Co02 131.1(3) . . ?
C00G N00A Co02 112.4(3) . . ?
C00G N00A C00D 116.3(3) . . ?
C00N N00B Ga01 121.0(3) . . ?
C00N N00B C011 119.7(3) . . ?
C011 N00B Ga01 118.2(3) . . ?
C00O C00C C00I 105.5(3) . . ?
C00V C00C C00I 136.2(4) . . ?
C00V C00C C00O 118.2(4) . . ?
C00W C00D N00A 119.9(4) . . ?
C00W C00D C00Z 121.2(4) . . ?
C00Z C00D N00A 118.8(4) . . ?
C00F C00E C015 118.0(4) . . ?
C00F C00E C01O 120.5(4) . . ?
C015 C00E C01O 121.5(4) . . ?
C00E C00F N008 121.0(4) . . ?
C00E C00F C00L 121.2(4) . . ?
C00L C00F N008 117.8(3) . . ?
N00A C00G C00I 115.3(4) . . ?
N00A C00G C00U 135.4(4) . . ?
C00I C00G C00U 108.9(3) . . ?
C00J C00H N009 118.3(4) . . ?
C00J C00H C00Q 122.0(4) . . ?
C00Q C00H N009 119.3(4) . . ?
N008 C00I C00C 135.0(4) . . ?
N008 C00I C00G 116.3(4) . . ?
C00G C00I C00C 108.3(3) . . ?
C00H C00J C01A 117.4(4) . . ?
C00H C00J C01I 123.0(4) . . ?
C01A C00J C01I 119.5(4) . . ?
C00L C00K H00K 119.2 . . ?
C019 C00K H00K 119.2 . . ?
C019 C00K C00L 121.6(4) . . ?
C00F C00L C014 121.5(4) . . ?
C00K C00L C00F 118.7(4) . . ?
C00K C00L C014 119.7(4) . . ?
C00N C00M H00M 115.7 . . ?
C00P C00M H00M 115.7 . . ?
C00P C00M C00N 128.6(4) . . ?
N00B C00N C00M 124.2(4) . . ?
N00B C00N C01J 120.5(4) . . ?
C00M C00N C01J 115.2(4) . . ?
C00S C00O C00C 123.4(4) . . ?
C00S C00O C00U 124.1(4) . . ?
C00U C00O C00C 112.3(4) . . ?
N009 C00P C00M 124.1(4) . . ?
N009 C00P C017 119.7(4) . . ?
C00M C00P C017 116.1(4) . . ?
C00H C00Q C013 121.8(3) . . ?
C010 C00Q C00H 117.7(4) . . ?
C010 C00Q C013 120.5(4) . . ?
C00T C00R H00R 120.8 . . ?
C00U C00R H00R 120.8 . . ?
C00U C00R C00T 118.4(4) . . ?
C00O C00S C00X 116.8(4) . . ?
C00O C00S C012 115.5(4) . . ?
C012 C00S C00X 127.6(4) . . ?
C00R C00T H00T 118.6 . . ?
C012 C00T C00R 122.9(4) . . ?
C012 C00T H00T 118.6 . . ?
C00O C00U C00G 105.1(3) . . ?
C00R C00U C00G 136.4(4) . . ?
C00R C00U C00O 118.3(4) . . ?
C00C C00V H00V 120.5 . . ?
C00C C00V C016 119.1(4) . . ?
C016 C00V H00V 120.5 . . ?
C00D C00W C01H 118.3(4) . . ?
C00D C00W C01M 120.7(4) . . ?
C01H C00W C01M 120.9(4) . . ?
C00S C00X H00X 120.0 . . ?
C016 C00X C00S 119.9(4) . . ?
C016 C00X H00X 120.0 . . ?
C011 C00Y C021 121.4(4) . . ?
C01D C00Y C011 118.0(4) . . ?
C01D C00Y C021 120.6(4) . . ?
C00D C00Z C01B 118.3(4) . . ?
C00D C00Z C01E 121.8(4) . . ?
C01B C00Z C01E 119.9(4) . . ?
C00Q C010 H010 119.5 . . ?
C01N C010 C00Q 121.1(4) . . ?
C01N C010 H010 119.5 . . ?
C00Y C011 N00B 120.1(4) . . ?
C00Y C011 C018 121.4(4) . . ?
C018 C011 N00B 118.5(4) . . ?
C00S C012 H012 119.6 . . ?
C00T C012 C00S 120.9(4) . . ?
C00T C012 H012 119.6 . . ?
C00Q C013 H013 107.4 . . ?
C00Q C013 C01G 111.1(4) . . ?
C01G C013 H013 107.4 . . ?
C01K C013 C00Q 114.9(4) . . ?
C01K C013 H013 107.4 . . ?
C01K C013 C01G 108.5(4) . . ?
C00L C014 H01A 109.5 . . ?
C00L C014 H01B 109.5 . . ?
C00L C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00E C015 H015 119.1 . . ?
C019 C015 C00E 121.8(4) . . ?
C019 C015 H015 119.1 . . ?
C00V C016 H016 118.7 . . ?
C00X C016 C00V 122.6(4) . . ?
C00X C016 H016 118.7 . . ?
C00P C017 H01D 109.5 . . ?
C00P C017 H01E 109.5 . . ?
C00P C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C011 C018 C01R 123.6(4) . . ?
C01Q C018 C011 117.6(4) . . ?
C01Q C018 C01R 118.7(4) . . ?
C00K C019 C015 118.6(4) . . ?
C00K C019 C01P 119.7(4) . . ?
C015 C019 C01P 121.7(4) . . ?
C00J C01A H01G 119.6 . . ?
C01N C01A C00J 120.9(4) . . ?
C01N C01A H01G 119.6 . . ?
C00Z C01B H01H 119.1 . . ?
C01L C01B C00Z 121.9(5) . . ?
C01L C01B H01H 119.1 . . ?
P007 C01C H01I 109.1 . . ?
C01T C01C P007 107.8(4) . . ?
C01T C01C H01I 109.1 . . ?
C022 C01C P007 111.6(4) . . ?
C022 C01C H01I 109.1 . . ?
C022 C01C C01T 110.0(5) . . ?
C00Y C01D H01J 119.2 . . ?
C01S C01D C00Y 121.5(5) . . ?
C01S C01D H01J 119.2 . . ?
C00Z C01E H01K 109.5 . . ?
C00Z C01E H01L 109.5 . . ?
C00Z C01E H01M 109.5 . . ?
H01K C01E H01L 109.5 . . ?
H01K C01E H01M 109.5 . . ?
H01L C01E H01M 109.5 . . ?
H01N C01F H01O 109.5 . . ?
H01N C01F H01P 109.5 . . ?
H01O C01F H01P 109.5 . . ?
C01R C01F H01N 109.5 . . ?
C01R C01F H01O 109.5 . . ?
C01R C01F H01P 109.5 . . ?
C013 C01G H01Q 109.5 . . ?
C013 C01G H01R 109.5 . . ?
C013 C01G H01S 109.5 . . ?
H01Q C01G H01R 109.5 . . ?
H01Q C01G H01S 109.5 . . ?
H01R C01G H01S 109.5 . . ?
C00W C01H H01T 119.1 . . ?
C01L C01H C00W 121.8(4) . . ?
C01L C01H H01T 119.1 . . ?
C00J C01I H01U 106.8 . . ?
C00J C01I C01U 112.7(4) . . ?
C00J C01I C01Z 112.3(4) . . ?
C01U C01I H01U 106.8 . . ?
C01U C01I C01Z 110.9(4) . . ?
C01Z C01I H01U 106.8 . . ?
C00N C01J H01V 109.5 . . ?
C00N C01J H01W 109.5 . . ?
C00N C01J H01X 109.5 . . ?
H01V C01J H01W 109.5 . . ?
H01V C01J H01X 109.5 . . ?
H01W C01J H01X 109.5 . . ?
C013 C01K H01Y 109.5 . . ?
C013 C01K H 109.5 . . ?
C013 C01K HA 109.5 . . ?
H01Y C01K H 109.5 . . ?
H01Y C01K HA 109.5 . . ?
H C01K HA 109.5 . . ?
C01B C01L C01H 118.5(4) . . ?
C01B C01L C01W 120.6(5) . . ?
C01H C01L C01W 121.0(5) . . ?
C00W C01M H01Z 109.5 . . ?
C00W C01M HB 109.5 . . ?
C00W C01M HC 109.5 . . ?
H01Z C01M HB 109.5 . . ?
H01Z C01M HC 109.5 . . ?
HB C01M HC 109.5 . . ?
C010 C01N C01A 120.3(4) . . ?
C010 C01N H01 119.8 . . ?
C01A C01N H01 119.8 . . ?
C00E C01O H0AA 109.5 . . ?
C00E C01O HD 109.5 . . ?
C00E C01O HE 109.5 . . ?
H0AA C01O HD 109.5 . . ?
H0AA C01O HE 109.5 . . ?
HD C01O HE 109.5 . . ?
C019 C01P H1AA 109.5 . . ?
C019 C01P HF 109.5 . . ?
C019 C01P HG 109.5 . . ?
H1AA C01P HF 109.5 . . ?
H1AA C01P HG 109.5 . . ?
HF C01P HG 109.5 . . ?
C018 C01Q H2AA 119.2 . . ?
C01S C01Q C018 121.7(5) . . ?
C01S C01Q H2AA 119.2 . . ?
C018 C01R C01F 111.8(4) . . ?
C018 C01R H3AA 108.3 . . ?
C018 C01R C020 110.8(4) . . ?
C01F C01R H3AA 108.3 . . ?
C01F C01R C020 109.3(4) . . ?
C020 C01R H3AA 108.3 . . ?
C01D C01S C01Q 119.8(5) . . ?
C01D C01S H4AA 120.1 . . ?
C01Q C01S H4AA 120.1 . . ?
C01C C01T H5AA 109.5 . . ?
C01C C01T HH 109.5 . . ?
C01C C01T HI 109.5 . . ?
H5AA C01T HH 109.5 . . ?
H5AA C01T HI 109.5 . . ?
HH C01T HI 109.5 . . ?
C01I C01U H6AA 109.5 . . ?
C01I C01U HJ 109.5 . . ?
C01I C01U HK 109.5 . . ?
H6AA C01U HJ 109.5 . . ?
H6AA C01U HK 109.5 . . ?
HJ C01U HK 109.5 . . ?
H7AA C01V HL 109.5 . . ?
H7AA C01V HM 109.5 . . ?
HL C01V HM 109.5 . . ?
C01Y C01V H7AA 109.5 . . ?
C01Y C01V HL 109.5 . . ?
C01Y C01V HM 109.5 . . ?
C01L C01W H8AA 109.5 . . ?
C01L C01W HN 109.5 . . ?
C01L C01W HO 109.5 . . ?
H8AA C01W HN 109.5 . . ?
H8AA C01W HO 109.5 . . ?
HN C01W HO 109.5 . . ?
H9AA C01X HP 109.5 . . ?
H9AA C01X HQ 109.5 . . ?
HP C01X HQ 109.5 . . ?
C021 C01X H9AA 109.5 . . ?
C021 C01X HP 109.5 . . ?
C021 C01X HQ 109.5 . . ?
P007 C01Y H0BA 105.5 . . ?
C01V C01Y P007 117.2(4) . . ?
C01V C01Y H0BA 105.5 . . ?
C01V C01Y C023 112.2(5) . . ?
C023 C01Y P007 109.9(4) . . ?
C023 C01Y H0BA 105.5 . . ?
C01I C01Z H1BA 109.5 . . ?
C01I C01Z HR 109.5 . . ?
C01I C01Z HS 109.5 . . ?
H1BA C01Z HR 109.5 . . ?
H1BA C01Z HS 109.5 . . ?
HR C01Z HS 109.5 . . ?
C01R C020 H02A 109.5 . . ?
C01R C020 H02B 109.5 . . ?
C01R C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C00Y C021 C01X 114.4(5) . . ?
C00Y C021 H021 105.6 . . ?
C01X C021 H021 105.6 . . ?
C024 C021 C00Y 116.0(6) . . ?
C024 C021 C01X 108.6(5) . . ?
C024 C021 H021 105.6 . . ?
C01C C022 H02D 109.5 . . ?
C01C C022 H02E 109.5 . . ?
C01C C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C01Y C023 H02G 109.5 . . ?
C01Y C023 H02H 109.5 . . ?
C01Y C023 H02I 109.5 . . ?
H02G C023 H02H 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C021 C024 H02J 109.5 . . ?
C021 C024 H02K 109.5 . . ?
C021 C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C025 C025 H02M 108.6 2_565 . ?
C025 C025 H02N 108.6 2_565 . ?
H02M C025 H02N 107.5 . . ?
C026 C025 C025 114.8(8) . 2_565 ?
C026 C025 H02M 108.6 . . ?
C026 C025 H02N 108.6 . . ?
C025 C026 H02O 108.9 . . ?
C025 C026 H02P 108.9 . . ?
C025 C026 C027 113.5(7) . . ?
H02O C026 H02P 107.7 . . ?
C027 C026 H02O 108.9 . . ?
C027 C026 H02P 108.9 . . ?
C026 C027 H02Q 109.5 . . ?
C026 C027 H02R 109.5 . . ?
C026 C027 H02S 109.5 . . ?
H02Q C027 H02R 109.5 . . ?
H02Q C027 H02S 109.5 . . ?
H02R C027 H02S 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.089
_oxdiff_exptl_absorpt_empirical_full_min 0.442
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_1_[K(dme)][(MesBIAN)Co(cod)]
_database_code_depnum_ccdc_archive 'CCDC 1861837'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Co N2, C16 H40 K O8'
_chemical_formula_sum            'C54 H80 Co K N2 O8'
_chemical_formula_weight         983.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C432  H640  Co8  K8  N16  O64  '
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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.3646(3)
_cell_length_b                   25.7695(5)
_cell_length_c                   27.6375(4)
_cell_angle_alpha                105.4393(15)
_cell_angle_beta                 90.5348(15)
_cell_angle_gamma                90.8565(17)
_cell_volume                     10545.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27392
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4410
_cell_measurement_theta_min      3.8660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.678
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.1887
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.0838
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            135248
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.602
_diffrn_reflns_theta_min         3.321
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00   28.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9797   37.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega -116.00  -20.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9797  -37.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   83.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9797  -99.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00  131.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   31.00  131.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega   21.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   78.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   21.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00  136.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00  131.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 11 omega -114.00  -18.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9797  -57.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 12 omega -114.00  -18.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9797  -57.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
 13 omega -114.00  -18.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9797  -57.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
 14 omega   80.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   65.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000  -60.0000 113

#__ type_ start__ end____ width___ exp.time_
 16 omega   73.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 17 omega   73.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
 18 omega   73.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
 19 omega   78.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000  150.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0304036000
_diffrn_orient_matrix_UB_12      0.0444356000
_diffrn_orient_matrix_UB_13      0.0465561000
_diffrn_orient_matrix_UB_21      -0.0603236000
_diffrn_orient_matrix_UB_22      0.0402095000
_diffrn_orient_matrix_UB_23      -0.0154862000
_diffrn_orient_matrix_UB_31      -0.0741236000
_diffrn_orient_matrix_UB_32      -0.0160151000
_diffrn_orient_matrix_UB_33      0.0306183000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29362
_reflns_number_total             41065
_reflns_odcompleteness_completeness 99.27
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.536
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2479
_refine_ls_number_reflns         41065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.010
_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)+(0.0927P)²+14.1304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O18(0.61902) C147(0.61902) H14G(0.61902) H14H(0.61902)
 H14I(0.61902) C148(0.61902) H14J(0.61902) H14K(0.61902) H14L(0.59383)
 H14M(0.59383) H14N(0.40617) H14O(0.40617) C94(0.61303) H94A(0.61303)
 H94B(0.61303) C95(0.61303) H95A(0.61303) H95B(0.61303) O18A(0.38098)
 C95A(0.38697) H95C(0.38697) H95D(0.38697) C94A(0.38697) H94C(0.38697)
 H94D(0.38697) C1A(0.38098) H1AA(0.38098) H1AB(0.38098) C1B(0.38098)
 H1BA(0.38098) H1BB(0.38098) H1BC(0.38098)
3.a Ternary CH refined with riding coordinates:
 C32(H32), C33(H33), C36(H36), C37(H37), C140(H140), C141(H141), C144(H144),
 C145(H145), C86(H86), C87(H87), C90(H90), C91(H91), C194(H194), C195(H195),
 C198(H198), C199(H199)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C34(H34A,H34B), C35(H35A,H35B), C38(H38A,H38B), C139(H13J,
 H13K), C142(H14A,H14B), C143(H14C,H14D), C146(H14E,H14F), C85(H85A,H85B),
 C88(H88A,H88B), C89(H89A,H89B), C92(H92A,H92B), C193(H19M,H19N), C196(H19O,
 H19P), C197(H19Q,H19R), C200(H20D,H20E), C40(H40A,H40B), C41(H41A,H41B),
 C44(H44A,H44B), C45(H45A,H45B), C48(H48A,H48B), C49(H49A,H49B), C52(H52A,H52B),
  C53(H53A,H53B), C148(H14J,H14K), C149(H14L,H14M), C149(H14N,H14O), C152(H15G,
 H15H), C153(H15I,H15J), C156(H15Q,H15R), C157(H15S,H15T), C160(H16A,H16B),
 C161(H16C,H16D), C94(H94A,H94B), C95(H95A,H95B), C99(H99A,H99B), C100(H10A,
 H10B), C101(H10C,H10D), C105(H10N,H10O), C106(H10P,H10Q), C108(H10U,H10V),
 C202(H20I,H20J), C203(H20K,H20L), C206(H20S,H20T), C207(H20U,H20V), C210(H21D,
 H21E), C211(H21F,H21G), C214(H21N,H21O), C215(H21P,H21Q), C95A(H95C,H95D),
 C94A(H94C,H94D), C1A(H1AA,H1AB)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C17(H17),
 C24(H24), C26(H26), C112(H112), C113(H113), C114(H114), C116(H116), C117(H117),
  C118(H118), C123(H123), C125(H125), C132(H132), C134(H134), C58(H58),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C69(H69), C71(H71), C78(H78),
  C80(H80), C166(H166), C167(H167), C168(H168), C170(H170), C171(H171),
 C172(H172), C177(H177), C179(H179), C186(H186), C188(H188)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C127(H12A,H12B,H12C),
 C128(H12D,H12E,H12F), C129(H12G,H12H,H12I), C136(H13A,H13B,H13C), C137(H13D,
 H13E,H13F), C138(H13G,H13H,H13I), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C181(H18A,H18B,H18C), C182(H18D,H18E,H18F), C183(H18G,H18H,H18I),
 C190(H19D,H19E,H19F), C191(H19G,H19H,H19I), C192(H19J,H19K,H19L), C39(H39A,
 H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C54(H54A,H54B,
 H54C), C147(H14G,H14H,H14I), C150(H15A,H15B,H15C), C151(H15D,H15E,H15F),
 C154(H15K,H15L,H15M), C155(H15N,H15O,H15P), C158(H15U,H15V,H15W), C159(H15X,
 H15Y,H), C162(H16E,H16F,H16G), C93(H93A,H93B,H93C), C96(H96A,H96B,H96C),
 C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C102(H10E,H10F,H10G), C103(H10H,H10I,
 H10J), C104(H10K,H10L,H10M), C107(H10R,H10S,H10T), C201(H20F,H20G,H20H),
 C204(H20M,H20N,H20O), C205(H20P,H20Q,H20R), C208(H20W,H20X,H20Y), C209(H20Z,HA,
 HB), C212(H21H,H21I,H21J), C213(H21K,H21L,H21M), C216(H21R,H21S,H21T),
 C1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.72622(4) 0.29857(2) 0.11284(2) 0.02061(13) Uani 1 1 d . . . . .
N1 N 0.8164(2) 0.24844(11) 0.11573(11) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.6530(2) 0.24982(12) 0.13768(11) 0.0237(6) Uani 1 1 d . . . . .
C0AA C 1.0895(3) 0.26283(17) 0.10122(16) 0.0355(9) Uani 1 1 d . . . . .
C1 C 0.7858(2) 0.20641(13) 0.13335(13) 0.0229(7) Uani 1 1 d . . . . .
C2 C 0.6992(2) 0.20792(13) 0.14601(13) 0.0240(7) Uani 1 1 d . . . . .
C3 C 0.6781(2) 0.16233(13) 0.16648(13) 0.0238(7) Uani 1 1 d . . . . .
C4 C 0.6069(3) 0.14333(15) 0.18695(14) 0.0295(8) Uani 1 1 d . . . . .
H4 H 0.5527 0.1610 0.1891 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6164(3) 0.09664(16) 0.20487(15) 0.0350(9) Uani 1 1 d . . . . .
H5 H 0.5676 0.0839 0.2195 0.042 Uiso 1 1 calc R . . . .
C6 C 0.6932(3) 0.06922(15) 0.20186(14) 0.0333(9) Uani 1 1 d . . . . .
H6 H 0.6966 0.0384 0.2145 0.040 Uiso 1 1 calc R . . . .
C7 C 0.7681(3) 0.08714(14) 0.17968(13) 0.0301(8) Uani 1 1 d . . . . .
C8 C 0.8517(3) 0.06369(15) 0.17326(14) 0.0331(9) Uani 1 1 d . . . . .
H8 H 0.8621 0.0317 0.1832 0.040 Uiso 1 1 calc R . . . .
C9 C 0.9170(3) 0.08703(15) 0.15290(14) 0.0329(9) Uani 1 1 d . . . . .
H9 H 0.9723 0.0705 0.1488 0.040 Uiso 1 1 calc R . . . .
C10 C 0.9063(3) 0.13540(15) 0.13737(14) 0.0290(8) Uani 1 1 d . . . . .
H10 H 0.9535 0.1507 0.1236 0.035 Uiso 1 1 calc R . . . .
C11 C 0.8261(2) 0.15904(14) 0.14289(12) 0.0236(7) Uani 1 1 d . . . . .
C12 C 0.7577(3) 0.13305(13) 0.16378(13) 0.0241(7) Uani 1 1 d . . . . .
C13 C 0.5682(2) 0.25615(13) 0.15823(13) 0.0228(7) Uani 1 1 d . . . . .
C14 C 0.4941(2) 0.23842(14) 0.12796(13) 0.0248(7) Uani 1 1 d . . . . .
C15 C 0.4119(2) 0.24472(14) 0.14883(14) 0.0258(7) Uani 1 1 d . . . . .
H15 H 0.3625 0.2321 0.1279 0.031 Uiso 1 1 calc R . . . .
C16 C 0.3998(3) 0.26906(14) 0.19987(14) 0.0275(8) Uani 1 1 d . . . . .
C17 C 0.4741(3) 0.28508(15) 0.22977(14) 0.0288(8) Uani 1 1 d . . . . .
H17 H 0.4675 0.3010 0.2647 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5573(2) 0.27858(14) 0.21039(14) 0.0268(8) Uani 1 1 d . . . . .
C19 C 0.5039(3) 0.21010(17) 0.07286(14) 0.0358(9) Uani 1 1 d . . . . .
H19A H 0.5434 0.2312 0.0575 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.4469 0.2065 0.0560 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.5279 0.1743 0.0694 0.054 Uiso 1 1 calc GR . . . .
C20 C 0.3105(3) 0.27766(16) 0.22206(16) 0.0337(9) Uani 1 1 d . . . . .
H20A H 0.2960 0.3158 0.2288 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.3096 0.2669 0.2535 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.2678 0.2559 0.1984 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.6361(3) 0.29293(18) 0.24444(15) 0.0356(9) Uani 1 1 d . . . . .
H21A H 0.6625 0.2599 0.2485 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.6187 0.3154 0.2773 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.6785 0.3128 0.2297 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.9073(2) 0.25161(14) 0.11021(13) 0.0233(7) Uani 1 1 d . . . . .
C23 C 0.9595(3) 0.27825(15) 0.15248(14) 0.0279(8) Uani 1 1 d . . . . .
C24 C 1.0487(3) 0.28249(17) 0.14729(15) 0.0328(9) Uani 1 1 d . . . . .
H24 H 1.0833 0.2993 0.1760 0.039 Uiso 1 1 calc R . . . .
C26 C 1.0371(3) 0.23569(15) 0.06039(15) 0.0305(8) Uani 1 1 d . . . . .
H26 H 1.0637 0.2212 0.0289 0.037 Uiso 1 1 calc R . . . .
C27 C 0.9480(3) 0.22905(14) 0.06401(14) 0.0296(8) Uani 1 1 d . . . . .
C28 C 0.9165(3) 0.30184(18) 0.20237(15) 0.0373(9) Uani 1 1 d . . . . .
H28A H 0.8706 0.3263 0.1981 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.9600 0.3217 0.2267 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.8910 0.2727 0.2146 0.056 Uiso 1 1 calc GR . . . .
C29 C 1.1853(3) 0.2721(2) 0.09560(18) 0.0450(11) Uani 1 1 d . . . . .
H29A H 1.1945 0.3062 0.0868 0.067 Uiso 1 1 calc GR . . . .
H29B H 1.2082 0.2425 0.0690 0.067 Uiso 1 1 calc GR . . . .
H29C H 1.2156 0.2736 0.1273 0.067 Uiso 1 1 calc GR . . . .
C30 C 0.8964(3) 0.19550(17) 0.02006(16) 0.0377(9) Uani 1 1 d . . . . .
H30A H 0.9004 0.1574 0.0194 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.9197 0.2010 -0.0111 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.8353 0.2062 0.0232 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.7150(3) 0.41446(16) 0.16011(17) 0.0414(10) Uani 1 1 d . . . . .
H31A H 0.6791 0.4462 0.1607 0.050 Uiso 1 1 calc R . . . .
H31B H 0.7399 0.4191 0.1942 0.050 Uiso 1 1 calc R . . . .
C32 C 0.6579(3) 0.36374(15) 0.14599(16) 0.0322(9) Uani 1 1 d . . . . .
H32 H 0.6205 0.3588 0.1739 0.039 Uiso 1 1 calc R . . . .
C33 C 0.6227(3) 0.34026(16) 0.09810(16) 0.0335(9) Uani 1 1 d . . . . .
H33 H 0.5652 0.3216 0.0982 0.040 Uiso 1 1 calc R . . . .
C34 C 0.6349(3) 0.36408(17) 0.05393(16) 0.0367(9) Uani 1 1 d . . . . .
H34A H 0.5811 0.3583 0.0330 0.044 Uiso 1 1 calc R . . . .
H34B H 0.6459 0.4034 0.0664 0.044 Uiso 1 1 calc R . . . .
C35 C 0.7087(3) 0.33881(18) 0.02316(16) 0.0380(10) Uani 1 1 d . . . . .
H35A H 0.7342 0.3646 0.0061 0.046 Uiso 1 1 calc R . . . .
H35B H 0.6873 0.3069 -0.0030 0.046 Uiso 1 1 calc R . . . .
C36 C 0.7794(3) 0.32162(16) 0.05484(15) 0.0336(9) Uani 1 1 d . . . . .
H36 H 0.8212 0.2953 0.0348 0.040 Uiso 1 1 calc R . . . .
C37 C 0.8139(3) 0.35329(16) 0.09976(18) 0.0363(9) Uani 1 1 d . . . . .
H37 H 0.8758 0.3455 0.1062 0.044 Uiso 1 1 calc R . . . .
C38 C 0.7884(3) 0.41142(16) 0.12312(18) 0.0404(10) Uani 1 1 d . . . . .
H38A H 0.8396 0.4321 0.1406 0.049 Uiso 1 1 calc R . . . .
H38B H 0.7698 0.4279 0.0963 0.049 Uiso 1 1 calc R . . . .
Co3 Co 0.22910(4) 0.19585(2) 0.38849(2) 0.02105(13) Uani 1 1 d . . . . .
N5 N 0.15194(19) 0.24046(11) 0.36212(11) 0.0229(6) Uani 1 1 d . . . . .
N6 N 0.3171(2) 0.24666(11) 0.38032(11) 0.0240(6) Uani 1 1 d . . . . .
C109 C 0.1950(2) 0.28338(13) 0.35241(13) 0.0220(7) Uani 1 1 d . . . . .
C110 C 0.2831(2) 0.28797(13) 0.36404(13) 0.0219(7) Uani 1 1 d . . . . .
C111 C 0.3188(2) 0.33721(13) 0.35452(12) 0.0220(7) Uani 1 1 d . . . . .
C112 C 0.3981(2) 0.36350(14) 0.35866(13) 0.0254(7) Uani 1 1 d . . . . .
H112 H 0.4479 0.3492 0.3708 0.030 Uiso 1 1 calc R . . . .
C113 C 0.4044(3) 0.41288(15) 0.34423(14) 0.0288(8) Uani 1 1 d . . . . .
H113 H 0.4593 0.4310 0.3471 0.035 Uiso 1 1 calc R . . . .
C114 C 0.3345(3) 0.43513(14) 0.32643(14) 0.0292(8) Uani 1 1 d . . . . .
H114 H 0.3416 0.4679 0.3172 0.035 Uiso 1 1 calc R . . . .
C115 C 0.2512(2) 0.40881(14) 0.32185(13) 0.0260(8) Uani 1 1 d . . . . .
C116 C 0.1721(3) 0.42616(15) 0.30412(14) 0.0307(8) Uani 1 1 d . . . . .
H116 H 0.1714 0.4587 0.2941 0.037 Uiso 1 1 calc R . . . .
C117 C 0.0971(3) 0.39592(16) 0.30146(15) 0.0333(9) Uani 1 1 d . . . . .
H117 H 0.0452 0.4083 0.2896 0.040 Uiso 1 1 calc R . . . .
C118 C 0.0936(3) 0.34644(15) 0.31575(14) 0.0285(8) Uani 1 1 d . . . . .
H118 H 0.0408 0.3262 0.3131 0.034 Uiso 1 1 calc R . . . .
C119 C 0.1686(2) 0.32875(14) 0.33342(13) 0.0232(7) Uani 1 1 d . . . . .
C120 C 0.2461(2) 0.36112(13) 0.33613(13) 0.0231(7) Uani 1 1 d . . . . .
C121 C 0.4068(2) 0.25229(13) 0.39268(13) 0.0214(7) Uani 1 1 d . . . . .
C122 C 0.4675(2) 0.22384(13) 0.35746(13) 0.0248(7) Uani 1 1 d . . . . .
C123 C 0.5556(3) 0.23164(16) 0.36832(14) 0.0297(8) Uani 1 1 d . . . . .
H123 H 0.5960 0.2123 0.3447 0.036 Uiso 1 1 calc R . . . .
C124 C 0.5873(3) 0.26675(18) 0.41257(16) 0.0355(9) Uani 1 1 d . . . . .
C125 C 0.5261(3) 0.29360(16) 0.44730(15) 0.0312(8) Uani 1 1 d . . . . .
H125 H 0.5463 0.3167 0.4783 0.037 Uiso 1 1 calc R . . . .
C126 C 0.4373(2) 0.28761(14) 0.43801(13) 0.0245(7) Uani 1 1 d . . . . .
C127 C 0.4357(3) 0.18626(16) 0.30877(14) 0.0331(9) Uani 1 1 d . . . . .
H12A H 0.4022 0.1565 0.3158 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.4856 0.1720 0.2879 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.3984 0.2059 0.2910 0.050 Uiso 1 1 calc GR . . . .
C128 C 0.6830(3) 0.2752(2) 0.42302(19) 0.0561(14) Uani 1 1 d . . . . .
H12D H 0.7126 0.2409 0.4112 0.084 Uiso 1 1 calc GR . . . .
H12E H 0.6931 0.2895 0.4592 0.084 Uiso 1 1 calc GR . . . .
H12F H 0.7059 0.3009 0.4055 0.084 Uiso 1 1 calc GR . . . .
C129 C 0.3744(3) 0.32065(15) 0.47439(14) 0.0297(8) Uani 1 1 d . . . . .
H12G H 0.3716 0.3568 0.4694 0.045 Uiso 1 1 calc GR . . . .
H12H H 0.3940 0.3232 0.5088 0.045 Uiso 1 1 calc GR . . . .
H12I H 0.3165 0.3034 0.4687 0.045 Uiso 1 1 calc GR . . . .
C130 C 0.0641(2) 0.23202(13) 0.34564(13) 0.0215(7) Uani 1 1 d . . . . .
C131 C -0.0029(2) 0.24837(13) 0.37977(13) 0.0225(7) Uani 1 1 d . . . . .
C132 C -0.0892(2) 0.23939(14) 0.36368(14) 0.0248(7) Uani 1 1 d . . . . .
H132 H -0.1344 0.2512 0.3871 0.030 Uiso 1 1 calc R . . . .
C133 C -0.1110(2) 0.21330(14) 0.31372(14) 0.0277(8) Uani 1 1 d . . . . .
C134 C -0.0437(3) 0.19777(15) 0.28011(13) 0.0278(8) Uani 1 1 d . . . . .
H134 H -0.0576 0.1806 0.2460 0.033 Uiso 1 1 calc R . . . .
C135 C 0.0432(2) 0.20644(14) 0.29472(13) 0.0256(7) Uani 1 1 d . . . . .
C136 C 0.0191(3) 0.27793(15) 0.43352(14) 0.0304(8) Uani 1 1 d . . . . .
H13A H 0.0621 0.2576 0.4470 0.046 Uiso 1 1 calc GR . . . .
H13B H -0.0338 0.2817 0.4536 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.0431 0.3137 0.4348 0.046 Uiso 1 1 calc GR . . . .
C137 C -0.2052(3) 0.20272(17) 0.29679(17) 0.0383(10) Uani 1 1 d . . . . .
H13D H -0.2265 0.1700 0.3047 0.057 Uiso 1 1 calc GR . . . .
H13E H -0.2095 0.1981 0.2605 0.057 Uiso 1 1 calc GR . . . .
H13F H -0.2404 0.2333 0.3142 0.057 Uiso 1 1 calc GR . . . .
C138 C 0.1140(3) 0.19102(17) 0.25647(15) 0.0359(9) Uani 1 1 d . . . . .
H13G H 0.1282 0.2217 0.2431 0.054 Uiso 1 1 calc GR . . . .
H13H H 0.0939 0.1604 0.2291 0.054 Uiso 1 1 calc GR . . . .
H13I H 0.1660 0.1809 0.2724 0.054 Uiso 1 1 calc GR . . . .
C139 C 0.2088(3) 0.16598(16) 0.48328(15) 0.0337(9) Uani 1 1 d . . . . .
H13J H 0.1829 0.1982 0.5060 0.040 Uiso 1 1 calc R . . . .
H13K H 0.2355 0.1446 0.5043 0.040 Uiso 1 1 calc R . . . .
C140 C 0.2785(3) 0.18342(15) 0.45225(15) 0.0307(8) Uani 1 1 d . . . . .
H140 H 0.3171 0.2134 0.4718 0.037 Uiso 1 1 calc R . . . .
C141 C 0.3188(3) 0.14898(15) 0.41050(16) 0.0322(9) Uani 1 1 d . . . . .
H141 H 0.3805 0.1595 0.4058 0.039 Uiso 1 1 calc R . . . .
C142 C 0.3000(3) 0.08897(15) 0.39164(18) 0.0378(10) Uani 1 1 d . . . . .
H14A H 0.2807 0.0749 0.4199 0.045 Uiso 1 1 calc R . . . .
H14B H 0.3539 0.0702 0.3781 0.045 Uiso 1 1 calc R . . . .
C143 C 0.2293(3) 0.07755(15) 0.35067(16) 0.0370(9) Uani 1 1 d . . . . .
H14C H 0.2570 0.0699 0.3174 0.044 Uiso 1 1 calc R . . . .
H14D H 0.1950 0.0452 0.3522 0.044 Uiso 1 1 calc R . . . .
C144 C 0.1691(3) 0.12468(14) 0.35652(14) 0.0282(8) Uani 1 1 d . . . . .
H144 H 0.1341 0.1241 0.3257 0.034 Uiso 1 1 calc R . . . .
C145 C 0.1281(2) 0.14974(14) 0.40172(14) 0.0262(8) Uani 1 1 d . . . . .
H145 H 0.0696 0.1643 0.3969 0.031 Uiso 1 1 calc R . . . .
C146 C 0.1368(3) 0.13204(15) 0.44983(14) 0.0291(8) Uani 1 1 d . . . . .
H14E H 0.1515 0.0934 0.4417 0.035 Uiso 1 1 calc R . . . .
H14F H 0.0809 0.1369 0.4679 0.035 Uiso 1 1 calc R . . . .
Co2 Co 0.27890(4) 0.19631(2) 0.88839(2) 0.02163(13) Uani 1 1 d . . . . .
N3 N 0.1936(2) 0.24790(12) 0.88225(12) 0.0251(6) Uani 1 1 d . . . . .
N4 N 0.35626(19) 0.24017(12) 0.86056(11) 0.0240(6) Uani 1 1 d . . . . .
C55 C 0.2284(2) 0.28841(13) 0.86450(13) 0.0226(7) Uani 1 1 d . . . . .
C56 C 0.3145(2) 0.28348(13) 0.85129(13) 0.0233(7) Uani 1 1 d . . . . .
C57 C 0.3418(2) 0.32780(14) 0.83029(13) 0.0251(8) Uani 1 1 d . . . . .
C58 C 0.4145(3) 0.34310(15) 0.80904(15) 0.0302(8) Uani 1 1 d . . . . .
H58 H 0.4658 0.3223 0.8052 0.036 Uiso 1 1 calc R . . . .
C59 C 0.4113(3) 0.39154(16) 0.79277(16) 0.0377(10) Uani 1 1 d . . . . .
H59 H 0.4613 0.4020 0.7775 0.045 Uiso 1 1 calc R . . . .
C60 C 0.3396(3) 0.42319(16) 0.79831(16) 0.0377(10) Uani 1 1 d . . . . .
H60 H 0.3411 0.4554 0.7878 0.045 Uiso 1 1 calc R . . . .
C61 C 0.2624(3) 0.40792(15) 0.81979(14) 0.0317(9) Uani 1 1 d . . . . .
C62 C 0.1823(3) 0.43577(15) 0.82743(15) 0.0367(10) Uani 1 1 d . . . . .
H62 H 0.1765 0.4686 0.8183 0.044 Uiso 1 1 calc R . . . .
C63 C 0.1135(3) 0.41514(16) 0.84800(15) 0.0351(9) Uani 1 1 d . . . . .
H63 H 0.0606 0.4344 0.8529 0.042 Uiso 1 1 calc R . . . .
C64 C 0.1177(3) 0.36583(14) 0.86241(14) 0.0277(8) Uani 1 1 d . . . . .
H64 H 0.0686 0.3525 0.8762 0.033 Uiso 1 1 calc R . . . .
C65 C 0.1950(2) 0.33803(14) 0.85576(13) 0.0252(8) Uani 1 1 d . . . . .
C66 C 0.2661(2) 0.36093(14) 0.83472(13) 0.0253(8) Uani 1 1 d . . . . .
C67 C 0.4428(2) 0.23220(13) 0.84396(13) 0.0219(7) Uani 1 1 d . . . . .
C68 C 0.4610(3) 0.20548(14) 0.79365(13) 0.0262(8) Uani 1 1 d . . . . .
C69 C 0.5472(3) 0.19759(14) 0.77895(14) 0.0274(8) Uani 1 1 d . . . . .
H69 H 0.5590 0.1787 0.7452 0.033 Uiso 1 1 calc R . . . .
C70 C 0.6167(2) 0.21624(14) 0.81168(14) 0.0267(8) Uani 1 1 d . . . . .
C71 C 0.5975(2) 0.24336(14) 0.86111(14) 0.0262(8) Uani 1 1 d . . . . .
H71 H 0.6441 0.2568 0.8841 0.031 Uiso 1 1 calc R . . . .
C72 C 0.5126(2) 0.25126(13) 0.87771(13) 0.0222(7) Uani 1 1 d . . . . .
C73 C 0.3883(3) 0.18751(18) 0.75544(15) 0.0369(9) Uani 1 1 d . . . . .
H73A H 0.3349 0.1817 0.7725 0.055 Uiso 1 1 calc GR . . . .
H73B H 0.4041 0.1539 0.7312 0.055 Uiso 1 1 calc GR . . . .
H73C H 0.3786 0.2153 0.7378 0.055 Uiso 1 1 calc GR . . . .
C74 C 0.7094(3) 0.20791(18) 0.79374(16) 0.0373(9) Uani 1 1 d . . . . .
H74A H 0.7284 0.1723 0.7954 0.056 Uiso 1 1 calc GR . . . .
H74B H 0.7474 0.2357 0.8152 0.056 Uiso 1 1 calc GR . . . .
H74C H 0.7124 0.2104 0.7590 0.056 Uiso 1 1 calc GR . . . .
C75 C 0.4939(3) 0.28164(16) 0.93156(14) 0.0329(9) Uani 1 1 d . . . . .
H75A H 0.4689 0.3166 0.9322 0.049 Uiso 1 1 calc GR . . . .
H75B H 0.5482 0.2873 0.9513 0.049 Uiso 1 1 calc GR . . . .
H75C H 0.4526 0.2607 0.9459 0.049 Uiso 1 1 calc GR . . . .
C76 C 0.1040(2) 0.25137(13) 0.89239(13) 0.0226(7) Uani 1 1 d . . . . .
C77 C 0.0733(3) 0.28342(14) 0.93855(14) 0.0273(8) Uani 1 1 d . . . . .
C78 C -0.0158(3) 0.28619(16) 0.94644(14) 0.0304(8) Uani 1 1 d . . . . .
H78 H -0.0365 0.3070 0.9778 0.036 Uiso 1 1 calc R . . . .
C79 C -0.0756(3) 0.25953(17) 0.91005(15) 0.0321(9) Uani 1 1 d . . . . .
C80 C -0.0439(2) 0.22834(15) 0.86451(14) 0.0280(8) Uani 1 1 d . . . . .
H80 H -0.0841 0.2099 0.8392 0.034 Uiso 1 1 calc R . . . .
C81 C 0.0439(2) 0.22360(14) 0.85520(13) 0.0251(7) Uani 1 1 d . . . . .
C82 C 0.1361(3) 0.31696(16) 0.97736(15) 0.0356(9) Uani 1 1 d . . . . .
H82A H 0.1931 0.2999 0.9738 0.053 Uiso 1 1 calc GR . . . .
H82B H 0.1140 0.3197 1.0111 0.053 Uiso 1 1 calc GR . . . .
H82C H 0.1420 0.3531 0.9723 0.053 Uiso 1 1 calc GR . . . .
C83 C -0.1716(3) 0.2644(2) 0.91946(17) 0.0495(12) Uani 1 1 d . . . . .
H83A H -0.1820 0.2715 0.9555 0.074 Uiso 1 1 calc GR . . . .
H83B H -0.2013 0.2307 0.9017 0.074 Uiso 1 1 calc GR . . . .
H83C H -0.1941 0.2941 0.9073 0.074 Uiso 1 1 calc GR . . . .
C84 C 0.0757(3) 0.18978(17) 0.80600(14) 0.0340(9) Uani 1 1 d . . . . .
H84A H 0.1042 0.2129 0.7877 0.051 Uiso 1 1 calc GR . . . .
H84B H 0.0263 0.1706 0.7861 0.051 Uiso 1 1 calc GR . . . .
H84C H 0.1174 0.1637 0.8120 0.051 Uiso 1 1 calc GR . . . .
C85 C 0.3671(3) 0.13318(15) 0.95102(14) 0.0289(8) Uani 1 1 d . . . . .
H85A H 0.4222 0.1383 0.9707 0.035 Uiso 1 1 calc R . . . .
H85B H 0.3518 0.0943 0.9415 0.035 Uiso 1 1 calc R . . . .
C86 C 0.3796(2) 0.15223(14) 0.90392(14) 0.0271(8) Uani 1 1 d . . . . .
H86 H 0.4386 0.1680 0.9011 0.032 Uiso 1 1 calc R . . . .
C87 C 0.3391(3) 0.12665(14) 0.85743(15) 0.0297(8) Uani 1 1 d . . . . .
H87 H 0.3749 0.1272 0.8275 0.036 Uiso 1 1 calc R . . . .
C88 C 0.2783(3) 0.07776(15) 0.84967(16) 0.0355(9) Uani 1 1 d . . . . .
H88A H 0.3122 0.0463 0.8525 0.043 Uiso 1 1 calc R . . . .
H88B H 0.2524 0.0693 0.8155 0.043 Uiso 1 1 calc R . . . .
C89 C 0.2057(3) 0.08761(15) 0.88815(17) 0.0360(9) Uani 1 1 d . . . . .
H89A H 0.1521 0.0682 0.8726 0.043 Uiso 1 1 calc R . . . .
H89B H 0.2228 0.0734 0.9167 0.043 Uiso 1 1 calc R . . . .
C90 C 0.1876(2) 0.14717(15) 0.90714(16) 0.0302(8) Uani 1 1 d . . . . .
H90 H 0.1263 0.1566 0.9009 0.036 Uiso 1 1 calc R . . . .
C91 C 0.2263(3) 0.18152(15) 0.95045(14) 0.0286(8) Uani 1 1 d . . . . .
H91 H 0.1872 0.2105 0.9693 0.034 Uiso 1 1 calc R . . . .
C92 C 0.2948(3) 0.16473(16) 0.98314(15) 0.0323(9) Uani 1 1 d . . . . .
H92A H 0.2671 0.1421 1.0028 0.039 Uiso 1 1 calc R . . . .
H92B H 0.3202 0.1972 1.0071 0.039 Uiso 1 1 calc R . . . .
Co4 Co -0.21667(4) 0.30331(2) 0.61421(2) 0.02167(13) Uani 1 1 d . . . . .
N7 N -0.1464(2) 0.25653(11) 0.64243(11) 0.0248(6) Uani 1 1 d . . . . .
N8 N -0.3078(2) 0.25126(12) 0.61445(11) 0.0250(6) Uani 1 1 d . . . . .
C163 C -0.1931(2) 0.21286(13) 0.64813(13) 0.0219(7) Uani 1 1 d . . . . .
C164 C -0.2801(2) 0.21066(13) 0.63405(13) 0.0234(7) Uani 1 1 d . . . . .
C165 C -0.3214(3) 0.16307(14) 0.64303(13) 0.0260(8) Uani 1 1 d . . . . .
C166 C -0.4027(3) 0.13867(15) 0.63670(14) 0.0303(8) Uani 1 1 d . . . . .
H166 H -0.4495 0.1543 0.6231 0.036 Uiso 1 1 calc R . . . .
C167 C -0.4158(3) 0.08947(16) 0.65082(15) 0.0344(9) Uani 1 1 d . . . . .
H167 H -0.4717 0.0725 0.6457 0.041 Uiso 1 1 calc R . . . .
C168 C -0.3505(3) 0.06606(15) 0.67145(14) 0.0334(9) Uani 1 1 d . . . . .
H168 H -0.3618 0.0337 0.6808 0.040 Uiso 1 1 calc R . . . .
C169 C -0.2655(3) 0.09043(14) 0.67888(13) 0.0289(8) Uani 1 1 d . . . . .
C170 C -0.1916(3) 0.07265(15) 0.70130(14) 0.0346(9) Uani 1 1 d . . . . .
H170 H -0.1959 0.0414 0.7133 0.042 Uiso 1 1 calc R . . . .
C171 C -0.1142(3) 0.10089(15) 0.70546(15) 0.0363(10) Uani 1 1 d . . . . .
H171 H -0.0657 0.0881 0.7202 0.044 Uiso 1 1 calc R . . . .
C172 C -0.1029(3) 0.14836(15) 0.68887(14) 0.0311(9) Uani 1 1 d . . . . .
H172 H -0.0481 0.1666 0.6922 0.037 Uiso 1 1 calc R . . . .
C173 C -0.1736(2) 0.16711(14) 0.66785(12) 0.0246(7) Uani 1 1 d . . . . .
C174 C -0.2541(3) 0.13752(14) 0.66404(13) 0.0256(8) Uani 1 1 d . . . . .
C175 C -0.3990(3) 0.25536(14) 0.61032(14) 0.0271(8) Uani 1 1 d . . . . .
C176 C -0.4422(3) 0.23640(15) 0.56351(15) 0.0329(9) Uani 1 1 d . . . . .
C177 C -0.5313(3) 0.24280(16) 0.55999(17) 0.0376(10) Uani 1 1 d . . . . .
H177 H -0.5595 0.2303 0.5282 0.045 Uiso 1 1 calc R . . . .
C178 C -0.5807(3) 0.26703(16) 0.60173(16) 0.0351(9) Uani 1 1 d . . . . .
C179 C -0.5377(3) 0.28349(17) 0.64837(16) 0.0336(9) Uani 1 1 d . . . . .
H179 H -0.5706 0.2986 0.6775 0.040 Uiso 1 1 calc R . . . .
C180 C -0.4484(3) 0.27842(15) 0.65327(14) 0.0299(8) Uani 1 1 d . . . . .
C181 C -0.3909(3) 0.20746(18) 0.51794(17) 0.0464(12) Uani 1 1 d . . . . .
H18A H -0.3366 0.2274 0.5167 0.070 Uiso 1 1 calc GR . . . .
H18B H -0.4255 0.2051 0.4874 0.070 Uiso 1 1 calc GR . . . .
H18C H -0.3775 0.1711 0.5202 0.070 Uiso 1 1 calc GR . . . .
C182 C -0.6757(3) 0.2769(2) 0.59609(19) 0.0463(11) Uani 1 1 d . . . . .
H18D H -0.6828 0.3113 0.5877 0.069 Uiso 1 1 calc GR . . . .
H18E H -0.7052 0.2783 0.6277 0.069 Uiso 1 1 calc GR . . . .
H18F H -0.7012 0.2477 0.5692 0.069 Uiso 1 1 calc GR . . . .
C183 C -0.4051(3) 0.29666(18) 0.70452(15) 0.0375(9) Uani 1 1 d . . . . .
H18G H -0.4046 0.2667 0.7201 0.056 Uiso 1 1 calc GR . . . .
H18H H -0.4375 0.3266 0.7257 0.056 Uiso 1 1 calc GR . . . .
H18I H -0.3452 0.3085 0.7010 0.056 Uiso 1 1 calc GR . . . .
C184 C -0.0591(2) 0.26093(14) 0.66009(13) 0.0242(7) Uani 1 1 d . . . . .
C185 C -0.0399(3) 0.28997(15) 0.71036(14) 0.0295(8) Uani 1 1 d . . . . .
C186 C 0.0453(3) 0.29456(16) 0.72827(15) 0.0322(9) Uani 1 1 d . . . . .
H186 H 0.0570 0.3145 0.7619 0.039 Uiso 1 1 calc R . . . .
C187 C 0.1142(3) 0.27088(14) 0.69855(15) 0.0287(8) Uani 1 1 d . . . . .
C188 C 0.0943(3) 0.24170(14) 0.64914(15) 0.0284(8) Uani 1 1 d . . . . .
H188 H 0.1401 0.2249 0.6281 0.034 Uiso 1 1 calc R . . . .
C189 C 0.0094(3) 0.23647(14) 0.62985(14) 0.0272(8) Uani 1 1 d . . . . .
C190 C -0.1127(3) 0.3150(2) 0.74434(16) 0.0445(11) Uani 1 1 d . . . . .
H19D H -0.1471 0.3375 0.7282 0.067 Uiso 1 1 calc GR . . . .
H19E H -0.0883 0.3371 0.7762 0.067 Uiso 1 1 calc GR . . . .
H19F H -0.1502 0.2865 0.7508 0.067 Uiso 1 1 calc GR . . . .
C191 C 0.2060(3) 0.27760(17) 0.71918(16) 0.0361(9) Uani 1 1 d . . . . .
H19G H 0.2245 0.3154 0.7259 0.054 Uiso 1 1 calc GR . . . .
H19H H 0.2449 0.2552 0.6947 0.054 Uiso 1 1 calc GR . . . .
H19I H 0.2083 0.2666 0.7505 0.054 Uiso 1 1 calc GR . . . .
C192 C -0.0088(3) 0.20201(17) 0.57698(16) 0.0391(10) Uani 1 1 d . . . . .
H19J H -0.0317 0.1667 0.5783 0.059 Uiso 1 1 calc GR . . . .
H19K H 0.0452 0.1974 0.5579 0.059 Uiso 1 1 calc GR . . . .
H19L H -0.0518 0.2197 0.5606 0.059 Uiso 1 1 calc GR . . . .
C193 C -0.2489(3) 0.41792(17) 0.65800(19) 0.0458(11) Uani 1 1 d . . . . .
H19M H -0.2776 0.4494 0.6511 0.055 Uiso 1 1 calc R . . . .
H19N H -0.2532 0.4212 0.6944 0.055 Uiso 1 1 calc R . . . .
C194 C -0.2960(3) 0.36695(16) 0.62902(17) 0.0368(9) Uani 1 1 d . . . . .
H194 H -0.3528 0.3603 0.6439 0.044 Uiso 1 1 calc R . . . .
C195 C -0.2925(3) 0.34519(16) 0.57713(17) 0.0347(9) Uani 1 1 d . . . . .
H195 H -0.3468 0.3257 0.5615 0.042 Uiso 1 1 calc R . . . .
C196 C -0.2416(3) 0.37257(17) 0.54322(16) 0.0379(10) Uani 1 1 d . . . . .
H19O H -0.2731 0.3675 0.5109 0.045 Uiso 1 1 calc R . . . .
H19P H -0.2362 0.4117 0.5594 0.045 Uiso 1 1 calc R . . . .
C197 C -0.1519(3) 0.34866(17) 0.53393(16) 0.0388(10) Uani 1 1 d . . . . .
H19Q H -0.1109 0.3759 0.5272 0.047 Uiso 1 1 calc R . . . .
H19R H -0.1542 0.3175 0.5038 0.047 Uiso 1 1 calc R . . . .
C198 C -0.1187(3) 0.33043(16) 0.57858(17) 0.0348(9) Uani 1 1 d . . . . .
H198 H -0.0679 0.3059 0.5710 0.042 Uiso 1 1 calc R . . . .
C199 C -0.1219(3) 0.36153(16) 0.62876(17) 0.0350(9) Uani 1 1 d . . . . .
H199 H -0.0731 0.3548 0.6504 0.042 Uiso 1 1 calc R . . . .
C200 C -0.1556(3) 0.41843(16) 0.64437(18) 0.0423(11) Uani 1 1 d . . . . .
H20D H -0.1211 0.4399 0.6735 0.051 Uiso 1 1 calc R . . . .
H20E H -0.1488 0.4354 0.6164 0.051 Uiso 1 1 calc R . . . .
K1 K 1.26635(5) 0.48134(3) 0.10021(3) 0.02715(17) Uani 1 1 d . . . . .
O1 O 1.3472(2) 0.38308(12) 0.10436(12) 0.0406(7) Uani 1 1 d . . . . .
O2 O 1.3871(2) 0.47969(12) 0.17966(11) 0.0435(7) Uani 1 1 d . . . . .
O3 O 1.42282(19) 0.51389(11) 0.06634(11) 0.0373(7) Uani 1 1 d . . . . .
O4 O 1.3304(2) 0.59060(12) 0.13993(12) 0.0458(8) Uani 1 1 d . . . . .
O5 O 1.1670(2) 0.54757(15) 0.05445(14) 0.0537(9) Uani 1 1 d . . . . .
O6 O 1.2427(2) 0.45320(14) -0.00643(12) 0.0476(8) Uani 1 1 d . . . . .
O7 O 1.1644(3) 0.47934(18) 0.18594(15) 0.0734(12) Uani 1 1 d . . . . .
O8 O 1.0989(2) 0.42891(15) 0.08972(13) 0.0534(9) Uani 1 1 d . . . . .
C39 C 1.3683(3) 0.5208(2) 0.22343(17) 0.0482(12) Uani 1 1 d . . . . .
H39A H 1.3660 0.5555 0.2152 0.072 Uiso 1 1 calc GR . . . .
H39B H 1.4139 0.5224 0.2488 0.072 Uiso 1 1 calc GR . . . .
H39C H 1.3119 0.5130 0.2366 0.072 Uiso 1 1 calc GR . . . .
C40 C 1.3874(3) 0.42861(18) 0.18922(17) 0.0428(11) Uani 1 1 d . . . . .
H40A H 1.3289 0.4198 0.1998 0.051 Uiso 1 1 calc R . . . .
H40B H 1.4293 0.4289 0.2167 0.051 Uiso 1 1 calc R . . . .
C41 C 1.4126(3) 0.38721(17) 0.14276(17) 0.0408(10) Uani 1 1 d . . . . .
H41A H 1.4693 0.3974 0.1309 0.049 Uiso 1 1 calc R . . . .
H41B H 1.4189 0.3519 0.1502 0.049 Uiso 1 1 calc R . . . .
C42 C 1.3638(3) 0.34022(17) 0.06130(17) 0.0412(10) Uani 1 1 d . . . . .
H42A H 1.3167 0.3375 0.0365 0.062 Uiso 1 1 calc GR . . . .
H42B H 1.3670 0.3064 0.0710 0.062 Uiso 1 1 calc GR . . . .
H42C H 1.4192 0.3472 0.0466 0.062 Uiso 1 1 calc GR . . . .
C43 C 1.1095(4) 0.5198(3) 0.2113(2) 0.0751(19) Uani 1 1 d . . . . .
H43A H 1.1419 0.5542 0.2211 0.113 Uiso 1 1 calc GR . . . .
H43B H 1.0874 0.5111 0.2414 0.113 Uiso 1 1 calc GR . . . .
H43C H 1.0605 0.5228 0.1892 0.113 Uiso 1 1 calc GR . . . .
C44 C 1.1273(4) 0.4248(3) 0.1702(3) 0.0732(17) Uani 1 1 d . . . . .
H44A H 1.1745 0.3992 0.1575 0.088 Uiso 1 1 calc R . . . .
H44B H 1.1020 0.4156 0.1997 0.088 Uiso 1 1 calc R . . . .
C45 C 1.0628(4) 0.4185(3) 0.1327(2) 0.0676(16) Uani 1 1 d . . . . .
H45A H 1.0149 0.4437 0.1450 0.081 Uiso 1 1 calc R . . . .
H45B H 1.0385 0.3813 0.1244 0.081 Uiso 1 1 calc R . . . .
C46 C 1.0324(4) 0.4310(2) 0.0545(2) 0.0600(15) Uani 1 1 d . . . . .
H46A H 0.9962 0.4623 0.0681 0.090 Uiso 1 1 calc GR . . . .
H46B H 0.9963 0.3981 0.0479 0.090 Uiso 1 1 calc GR . . . .
H46C H 1.0587 0.4339 0.0231 0.090 Uiso 1 1 calc GR . . . .
C47 C 1.3065(3) 0.4192(2) -0.03350(17) 0.0499(12) Uani 1 1 d . . . . .
H47A H 1.3633 0.4377 -0.0276 0.075 Uiso 1 1 calc GR . . . .
H47B H 1.2919 0.4102 -0.0694 0.075 Uiso 1 1 calc GR . . . .
H47C H 1.3085 0.3862 -0.0224 0.075 Uiso 1 1 calc GR . . . .
C48 C 1.2379(4) 0.5018(2) -0.0218(2) 0.0587(14) Uani 1 1 d . . . . .
H48A H 1.2333 0.4934 -0.0588 0.070 Uiso 1 1 calc R . . . .
H48B H 1.2911 0.5241 -0.0108 0.070 Uiso 1 1 calc R . . . .
C49 C 1.1579(4) 0.5325(2) 0.0020(2) 0.0623(15) Uani 1 1 d . . . . .
H49A H 1.1509 0.5650 -0.0103 0.075 Uiso 1 1 calc R . . . .
H49B H 1.1051 0.5094 -0.0079 0.075 Uiso 1 1 calc R . . . .
C50 C 1.0962(4) 0.5779(2) 0.0766(3) 0.0669(16) Uani 1 1 d . . . . .
H50A H 1.0423 0.5567 0.0669 0.100 Uiso 1 1 calc GR . . . .
H50B H 1.0935 0.6108 0.0653 0.100 Uiso 1 1 calc GR . . . .
H50C H 1.1033 0.5875 0.1132 0.100 Uiso 1 1 calc GR . . . .
C51 C 1.4904(3) 0.47615(19) 0.06141(19) 0.0450(11) Uani 1 1 d . . . . .
H51A H 1.5179 0.4796 0.0943 0.068 Uiso 1 1 calc GR . . . .
H51B H 1.5340 0.4831 0.0381 0.068 Uiso 1 1 calc GR . . . .
H51C H 1.4662 0.4396 0.0485 0.068 Uiso 1 1 calc GR . . . .
C52 C 1.4540(4) 0.56635(19) 0.0882(2) 0.0565(14) Uani 1 1 d . . . . .
H52A H 1.4920 0.5781 0.0642 0.068 Uiso 1 1 calc R . . . .
H52B H 1.4892 0.5669 0.1185 0.068 Uiso 1 1 calc R . . . .
C53 C 1.3808(4) 0.60420(18) 0.1023(2) 0.0555(13) Uani 1 1 d . . . . .
H53A H 1.4040 0.6415 0.1149 0.067 Uiso 1 1 calc R . . . .
H53B H 1.3437 0.6024 0.0724 0.067 Uiso 1 1 calc R . . . .
C54 C 1.2809(4) 0.63351(19) 0.1674(2) 0.0552(13) Uani 1 1 d . . . . .
H54A H 1.2407 0.6450 0.1447 0.083 Uiso 1 1 calc GR . . . .
H54B H 1.3197 0.6637 0.1839 0.083 Uiso 1 1 calc GR . . . .
H54C H 1.2476 0.6218 0.1928 0.083 Uiso 1 1 calc GR . . . .
K3 K -0.24106(5) 0.01344(3) 0.40345(3) 0.02576(16) Uani 1 1 d . . . . .
O17 O -0.2159(3) 0.04343(11) 0.50718(11) 0.0554(10) Uani 1 1 d . . . . .
O18 O -0.2038(4) 0.12212(18) 0.45332(17) 0.0386(11) Uani 0.619 1 d . . P A 1
O19 O -0.07453(19) -0.03211(11) 0.40440(11) 0.0372(7) Uani 1 1 d . . . . .
O20 O -0.1069(2) 0.04347(12) 0.34991(11) 0.0408(7) Uani 1 1 d . . . . .
O21 O -0.2448(2) -0.08124(12) 0.32698(11) 0.0423(7) Uani 1 1 d . . . . .
O22 O -0.3436(3) 0.02922(17) 0.32244(14) 0.0803(15) Uani 1 1 d . . . . .
O23 O -0.4000(2) 0.06583(16) 0.42236(15) 0.0620(10) Uani 1 1 d . . . . .
O24 O -0.3116(2) -0.08376(12) 0.42142(11) 0.0460(8) Uani 1 1 d . . . . .
C147 C -0.1625(8) 0.1581(4) 0.4287(4) 0.050(3) Uani 0.619 1 d . . P A 1
H14G H -0.1006 0.1497 0.4244 0.075 Uiso 0.619 1 calc GR . P A 1
H14H H -0.1687 0.1953 0.4491 0.075 Uiso 0.619 1 calc GR . P A 1
H14I H -0.1901 0.1540 0.3957 0.075 Uiso 0.619 1 calc GR . P A 1
C148 C -0.1724(7) 0.1326(4) 0.5037(4) 0.038(2) Uani 0.619 1 d . . P A 1
H14J H -0.1806 0.1711 0.5209 0.045 Uiso 0.619 1 calc R . P A 1
H14K H -0.1092 0.1256 0.5033 0.045 Uiso 0.619 1 calc R . P A 1
C149 C -0.2173(3) 0.09898(15) 0.53244(15) 0.0336(9) Uani 1 1 d . . . . .
H14L H -0.1887 0.1049 0.5658 0.040 Uiso 0.5938 1 calc R . P A 1
H14M H -0.2785 0.1104 0.5379 0.040 Uiso 0.5938 1 calc R . P A 1
H14N H -0.1684 0.1078 0.5569 0.040 Uiso 0.4062 1 calc R . P A 2
H14O H -0.2722 0.1069 0.5513 0.040 Uiso 0.4062 1 calc R . P A 2
C150 C -0.2383(3) 0.01111(17) 0.53933(16) 0.0414(10) Uani 1 1 d . . . . .
H15A H -0.2982 0.0185 0.5507 0.062 Uiso 1 1 calc GR . . . .
H15B H -0.1986 0.0194 0.5684 0.062 Uiso 1 1 calc GR . . . .
H15C H -0.2337 -0.0270 0.5212 0.062 Uiso 1 1 calc GR . . . .
C151 C -0.0637(3) -0.05186(19) 0.44733(18) 0.0479(12) Uani 1 1 d . . . . .
H15D H -0.0728 -0.0227 0.4777 0.072 Uiso 1 1 calc GR . . . .
H15E H -0.0047 -0.0655 0.4480 0.072 Uiso 1 1 calc GR . . . .
H15F H -0.1061 -0.0810 0.4459 0.072 Uiso 1 1 calc GR . . . .
C152 C -0.0164(3) 0.01134(18) 0.40580(18) 0.0425(10) Uani 1 1 d . . . . .
H15G H 0.0437 0.0008 0.4116 0.051 Uiso 1 1 calc R . . . .
H15H H -0.0316 0.0425 0.4339 0.051 Uiso 1 1 calc R . . . .
C153 C -0.0212(3) 0.0267(2) 0.35781(19) 0.0468(11) Uani 1 1 d . . . . .
H15I H 0.0209 0.0564 0.3588 0.056 Uiso 1 1 calc R . . . .
H15J H -0.0057 -0.0044 0.3297 0.056 Uiso 1 1 calc R . . . .
C154 C -0.1126(4) 0.0631(2) 0.3065(2) 0.0636(15) Uani 1 1 d . . . . .
H15K H -0.0911 0.0358 0.2774 0.095 Uiso 1 1 calc GR . . . .
H15L H -0.0771 0.0961 0.3117 0.095 Uiso 1 1 calc GR . . . .
H15M H -0.1734 0.0708 0.3005 0.095 Uiso 1 1 calc GR . . . .
C155 C -0.1825(4) -0.0807(2) 0.2891(2) 0.0619(15) Uani 1 1 d . . . . .
H15N H -0.1840 -0.0460 0.2810 0.093 Uiso 1 1 calc GR . . . .
H15O H -0.1965 -0.1097 0.2590 0.093 Uiso 1 1 calc GR . . . .
H15P H -0.1242 -0.0860 0.3015 0.093 Uiso 1 1 calc GR . . . .
C156 C -0.2376(3) -0.12639(17) 0.34636(19) 0.0477(12) Uani 1 1 d . . . . .
H15Q H -0.1831 -0.1235 0.3663 0.057 Uiso 1 1 calc R . . . .
H15R H -0.2357 -0.1596 0.3184 0.057 Uiso 1 1 calc R . . . .
C157 C -0.3140(4) -0.12909(18) 0.37876(18) 0.0533(14) Uani 1 1 d . . . . .
H15S H -0.3687 -0.1294 0.3595 0.064 Uiso 1 1 calc R . . . .
H15T H -0.3124 -0.1627 0.3897 0.064 Uiso 1 1 calc R . . . .
C158 C -0.3838(3) -0.0849(2) 0.4528(2) 0.0564(13) Uani 1 1 d . . . . .
H15U H -0.3806 -0.0535 0.4820 0.085 Uiso 1 1 calc GR . . . .
H15V H -0.3827 -0.1179 0.4641 0.085 Uiso 1 1 calc GR . . . .
H15W H -0.4379 -0.0842 0.4340 0.085 Uiso 1 1 calc GR . . . .
C159 C -0.4648(4) 0.0608(3) 0.4558(3) 0.0744(18) Uani 1 1 d . . . . .
H15X H -0.4392 0.0485 0.4833 0.112 Uiso 1 1 calc GR . . . .
H15Y H -0.5091 0.0346 0.4382 0.112 Uiso 1 1 calc GR . . . .
H H -0.4918 0.0958 0.4694 0.112 Uiso 1 1 calc GR . . . .
C160 C -0.4347(5) 0.0848(3) 0.3824(3) 0.086(2) Uani 1 1 d . . . . .
H16A H -0.4882 0.0636 0.3693 0.104 Uiso 1 1 calc R . . . .
H16B H -0.4516 0.1228 0.3960 0.104 Uiso 1 1 calc R . . . .
C161 C -0.3789(6) 0.0817(3) 0.3435(3) 0.093(3) Uani 1 1 d . . . . .
H16C H -0.3301 0.1076 0.3554 0.112 Uiso 1 1 calc R . . . .
H16D H -0.4101 0.0930 0.3166 0.112 Uiso 1 1 calc R . . . .
C162 C -0.3956(4) -0.0101(3) 0.2891(2) 0.0637(16) Uani 1 1 d . . . . .
H16E H -0.3609 -0.0421 0.2751 0.096 Uiso 1 1 calc GR . . . .
H16F H -0.4169 0.0042 0.2618 0.096 Uiso 1 1 calc GR . . . .
H16G H -0.4451 -0.0199 0.3071 0.096 Uiso 1 1 calc GR . . . .
K2 K 0.74161(5) 0.01372(3) 0.90247(3) 0.02531(16) Uani 1 1 d . . . . .
O9 O 0.6993(2) 0.12203(11) 0.95407(11) 0.0428(7) Uani 1 1 d . . . . .
O10 O 0.9037(2) 0.06639(15) 0.92577(15) 0.0589(10) Uani 1 1 d . . . . .
O11 O 0.8583(3) 0.02466(19) 0.82399(15) 0.0874(16) Uani 1 1 d . . . . .
O12 O 0.8075(2) -0.08367(12) 0.91955(11) 0.0447(8) Uani 1 1 d . . . . .
O13 O 0.7368(2) -0.08108(12) 0.82556(11) 0.0429(7) Uani 1 1 d . . . . .
O14 O 0.5692(2) -0.03099(12) 0.89870(12) 0.0404(7) Uani 1 1 d . . . . .
O15 O 0.7012(2) 0.04072(11) 1.00577(10) 0.0402(7) Uani 1 1 d . . . . .
O16 O 0.6146(2) 0.04545(12) 0.84727(12) 0.0435(8) Uani 1 1 d . . . . .
C93 C 0.9788(4) 0.0573(2) 0.9505(2) 0.0628(15) Uani 1 1 d . . . . .
H93A H 0.9629 0.0471 0.9810 0.094 Uiso 1 1 calc GR . . . .
H93B H 1.0148 0.0903 0.9596 0.094 Uiso 1 1 calc GR . . . .
H93C H 1.0115 0.0283 0.9284 0.094 Uiso 1 1 calc GR . . . .
C94 C 0.9078(7) 0.0970(4) 0.8927(4) 0.048(2) Uani 0.613 1 d . . P B 1
H94A H 0.9511 0.1266 0.9046 0.058 Uiso 0.613 1 calc R . P B 1
H94B H 0.8504 0.1131 0.8901 0.058 Uiso 0.613 1 calc R . P B 1
C95 C 0.9331(6) 0.0629(4) 0.8426(3) 0.050(2) Uani 0.613 1 d . . P B 1
H95A H 0.9866 0.0430 0.8454 0.060 Uiso 0.613 1 calc R . P B 1
H95B H 0.9441 0.0855 0.8192 0.060 Uiso 0.613 1 calc R . P B 1
C96 C 0.8926(4) -0.0135(3) 0.7848(2) 0.0597(15) Uani 1 1 d . . . . .
H96A H 0.9470 -0.0265 0.7957 0.089 Uiso 1 1 calc GR . . . .
H96B H 0.9042 0.0024 0.7569 0.089 Uiso 1 1 calc GR . . . .
H96C H 0.8510 -0.0436 0.7737 0.089 Uiso 1 1 calc GR . . . .
C97 C 0.6236(5) 0.0656(2) 0.8043(2) 0.0705(18) Uani 1 1 d . . . . .
H97A H 0.6853 0.0728 0.7996 0.106 Uiso 1 1 calc GR . . . .
H97B H 0.5911 0.0989 0.8092 0.106 Uiso 1 1 calc GR . . . .
H97C H 0.6008 0.0388 0.7746 0.106 Uiso 1 1 calc GR . . . .
C98 C 0.6558(4) 0.15701(17) 0.92974(19) 0.0489(12) Uani 1 1 d . . . . .
H98A H 0.6757 0.1500 0.8950 0.073 Uiso 1 1 calc GR . . . .
H98B H 0.6692 0.1945 0.9477 0.073 Uiso 1 1 calc GR . . . .
H98C H 0.5928 0.1504 0.9298 0.073 Uiso 1 1 calc GR . . . .
C99 C 0.6696(3) 0.13050(17) 1.00301(16) 0.0434(11) Uani 1 1 d . . . . .
H99A H 0.6062 0.1228 1.0021 0.052 Uiso 1 1 calc R . . . .
H99B H 0.6793 0.1688 1.0213 0.052 Uiso 1 1 calc R . . . .
C100 C 0.5265(3) 0.0313(2) 0.8531(2) 0.0524(13) Uani 1 1 d . . . . .
H10A H 0.5076 0.0015 0.8240 0.063 Uiso 1 1 calc R . . . .
H10B H 0.4891 0.0625 0.8543 0.063 Uiso 1 1 calc R . . . .
C101 C 0.5164(3) 0.01392(19) 0.9007(2) 0.0506(13) Uani 1 1 d . . . . .
H10C H 0.5338 0.0439 0.9300 0.061 Uiso 1 1 calc R . . . .
H10D H 0.4548 0.0043 0.9046 0.061 Uiso 1 1 calc R . . . .
C102 C 0.7311(3) 0.00776(17) 1.03595(16) 0.0405(10) Uani 1 1 d . . . . .
H10E H 0.7230 -0.0302 1.0176 0.061 Uiso 1 1 calc GR . . . .
H10F H 0.6979 0.0153 1.0671 0.061 Uiso 1 1 calc GR . . . .
H10G H 0.7930 0.0154 1.0440 0.061 Uiso 1 1 calc GR . . . .
C103 C 0.5504(4) -0.0548(2) 0.9382(2) 0.0563(13) Uani 1 1 d . . . . .
H10H H 0.5896 -0.0848 0.9365 0.084 Uiso 1 1 calc GR . . . .
H10I H 0.4900 -0.0681 0.9349 0.084 Uiso 1 1 calc GR . . . .
H10J H 0.5585 -0.0278 0.9705 0.084 Uiso 1 1 calc GR . . . .
C104 C 0.6721(4) -0.0825(3) 0.78752(19) 0.0688(18) Uani 1 1 d . . . . .
H10K H 0.6152 -0.0916 0.7991 0.103 Uiso 1 1 calc GR . . . .
H10L H 0.6872 -0.1097 0.7568 0.103 Uiso 1 1 calc GR . . . .
H10M H 0.6697 -0.0471 0.7807 0.103 Uiso 1 1 calc GR . . . .
C105 C 0.7331(4) -0.12732(18) 0.84281(19) 0.0503(12) Uani 1 1 d . . . . .
H10N H 0.7322 -0.1598 0.8140 0.060 Uiso 1 1 calc R . . . .
H10O H 0.6793 -0.1276 0.8621 0.060 Uiso 1 1 calc R . . . .
C106 C 0.8116(4) -0.12787(19) 0.8758(2) 0.0578(14) Uani 1 1 d . . . . .
H10P H 0.8127 -0.1622 0.8855 0.069 Uiso 1 1 calc R . . . .
H10Q H 0.8654 -0.1249 0.8572 0.069 Uiso 1 1 calc R . . . .
C107 C 0.8807(4) -0.0834(2) 0.9515(2) 0.0552(13) Uani 1 1 d . . . . .
H10R H 0.9343 -0.0809 0.9332 0.083 Uiso 1 1 calc GR . . . .
H10S H 0.8806 -0.1168 0.9621 0.083 Uiso 1 1 calc GR . . . .
H10T H 0.8779 -0.0525 0.9810 0.083 Uiso 1 1 calc GR . . . .
C108 C 0.7146(3) 0.09587(16) 1.03038(15) 0.0357(9) Uani 1 1 d . . . . .
H10U H 0.7778 0.1045 1.0325 0.043 Uiso 1 1 calc R . . . .
H10V H 0.6922 0.1034 1.0650 0.043 Uiso 1 1 calc R . . . .
K4 K 0.23920(5) 0.48138(3) 0.59615(3) 0.02970(17) Uani 1 1 d . . . . .
O25 O 0.1338(3) 0.47356(13) 0.67787(12) 0.0532(9) Uani 1 1 d . . . . .
O26 O 0.1655(2) 0.38107(12) 0.59918(11) 0.0404(7) Uani 1 1 d . . . . .
O27 O 0.08134(19) 0.51746(11) 0.57050(12) 0.0400(7) Uani 1 1 d . . . . .
O28 O 0.19935(19) 0.60006(11) 0.62884(11) 0.0378(7) Uani 1 1 d . . . . .
O29 O 0.3605(2) 0.51289(15) 0.67523(13) 0.0575(10) Uani 1 1 d . . . . .
O30 O 0.4063(2) 0.42033(12) 0.59908(13) 0.0490(8) Uani 1 1 d . . . . .
O31 O 0.33601(19) 0.53661(11) 0.53830(11) 0.0391(7) Uani 1 1 d . . . . .
O32 O 0.2377(2) 0.44431(12) 0.49220(10) 0.0388(7) Uani 1 1 d . . . . .
C201 C 0.1478(4) 0.5138(2) 0.7223(2) 0.0620(15) Uani 1 1 d . . . . .
H20F H 0.2009 0.5062 0.7390 0.093 Uiso 1 1 calc GR . . . .
H20G H 0.0981 0.5147 0.7445 0.093 Uiso 1 1 calc GR . . . .
H20H H 0.1544 0.5487 0.7148 0.093 Uiso 1 1 calc GR . . . .
C202 C 0.1273(4) 0.42175(19) 0.68454(18) 0.0495(12) Uani 1 1 d . . . . .
H20I H 0.0829 0.4210 0.7101 0.059 Uiso 1 1 calc R . . . .
H20J H 0.1839 0.4119 0.6968 0.059 Uiso 1 1 calc R . . . .
C203 C 0.1030(3) 0.38230(18) 0.63683(18) 0.0451(11) Uani 1 1 d . . . . .
H20K H 0.0974 0.3461 0.6425 0.054 Uiso 1 1 calc R . . . .
H20L H 0.0457 0.3917 0.6252 0.054 Uiso 1 1 calc R . . . .
C204 C 0.1461(3) 0.33872(18) 0.55604(18) 0.0457(11) Uani 1 1 d . . . . .
H20M H 0.0877 0.3435 0.5435 0.068 Uiso 1 1 calc GR . . . .
H20N H 0.1482 0.3042 0.5647 0.068 Uiso 1 1 calc GR . . . .
H20O H 0.1889 0.3390 0.5301 0.068 Uiso 1 1 calc GR . . . .
C205 C 0.1719(3) 0.41208(19) 0.46206(17) 0.0447(11) Uani 1 1 d . . . . .
H20P H 0.1960 0.3773 0.4443 0.067 Uiso 1 1 calc GR . . . .
H20Q H 0.1500 0.4303 0.4376 0.067 Uiso 1 1 calc GR . . . .
H20R H 0.1241 0.4063 0.4834 0.067 Uiso 1 1 calc GR . . . .
C206 C 0.2903(3) 0.46969(19) 0.46426(16) 0.0442(11) Uani 1 1 d . . . . .
H20S H 0.2562 0.4966 0.4529 0.053 Uiso 1 1 calc R . . . .
H20T H 0.3114 0.4428 0.4342 0.053 Uiso 1 1 calc R . . . .
C207 C 0.3657(3) 0.4967(2) 0.49550(19) 0.0519(12) Uani 1 1 d . . . . .
H20U H 0.4001 0.4697 0.5066 0.062 Uiso 1 1 calc R . . . .
H20V H 0.4039 0.5138 0.4753 0.062 Uiso 1 1 calc R . . . .
C208 C 0.4042(3) 0.5674(2) 0.56722(19) 0.0514(12) Uani 1 1 d . . . . .
H20W H 0.3807 0.5903 0.5984 0.077 Uiso 1 1 calc GR . . . .
H20X H 0.4317 0.5901 0.5481 0.077 Uiso 1 1 calc GR . . . .
H20Y H 0.4475 0.5434 0.5752 0.077 Uiso 1 1 calc GR . . . .
C209 C 0.1669(4) 0.63652(19) 0.67159(18) 0.0495(12) Uani 1 1 d . . . . .
H20Z H 0.1074 0.6257 0.6776 0.074 Uiso 1 1 calc GR . . . .
HA H 0.1666 0.6727 0.6664 0.074 Uiso 1 1 calc GR . . . .
HB H 0.2039 0.6367 0.7007 0.074 Uiso 1 1 calc GR . . . .
C210 C 0.1537(3) 0.60262(17) 0.58413(17) 0.0373(9) Uani 1 1 d . . . . .
H21D H 0.1904 0.5870 0.5548 0.045 Uiso 1 1 calc R . . . .
H21E H 0.1443 0.6408 0.5853 0.045 Uiso 1 1 calc R . . . .
C211 C 0.0673(3) 0.57329(16) 0.57709(17) 0.0373(9) Uani 1 1 d . . . . .
H21F H 0.0307 0.5874 0.6068 0.045 Uiso 1 1 calc R . . . .
H21G H 0.0366 0.5789 0.5473 0.045 Uiso 1 1 calc R . . . .
C212 C 0.0033(3) 0.4881(2) 0.5707(2) 0.0490(12) Uani 1 1 d . . . . .
H21H H 0.0166 0.4503 0.5679 0.073 Uiso 1 1 calc GR . . . .
H21I H -0.0336 0.4902 0.5422 0.073 Uiso 1 1 calc GR . . . .
H21J H -0.0274 0.5032 0.6021 0.073 Uiso 1 1 calc GR . . . .
C213 C 0.3707(4) 0.5653(3) 0.7082(2) 0.0718(19) Uani 1 1 d . . . . .
H21K H 0.3308 0.5898 0.6978 0.108 Uiso 1 1 calc GR . . . .
H21L H 0.4308 0.5780 0.7069 0.108 Uiso 1 1 calc GR . . . .
H21M H 0.3575 0.5641 0.7425 0.108 Uiso 1 1 calc GR . . . .
C214 C 0.4206(3) 0.4764(2) 0.68491(18) 0.0527(13) Uani 1 1 d . . . . .
H21N H 0.4175 0.4756 0.7205 0.063 Uiso 1 1 calc R . . . .
H21O H 0.4804 0.4875 0.6785 0.063 Uiso 1 1 calc R . . . .
C215 C 0.3992(4) 0.4216(2) 0.6511(2) 0.0547(13) Uani 1 1 d . . . . .
H21P H 0.4392 0.3950 0.6588 0.066 Uiso 1 1 calc R . . . .
H21Q H 0.3391 0.4111 0.6577 0.066 Uiso 1 1 calc R . . . .
C216 C 0.4923(4) 0.4123(2) 0.5825(2) 0.0670(16) Uani 1 1 d . . . . .
H21R H 0.4975 0.4202 0.5499 0.100 Uiso 1 1 calc GR . . . .
H21S H 0.5079 0.3748 0.5792 0.100 Uiso 1 1 calc GR . . . .
H21T H 0.5316 0.4362 0.6069 0.100 Uiso 1 1 calc GR . . . .
O18A O -0.1385(4) 0.1168(2) 0.4659(3) 0.0236(14) Uani 0.381 1 d . . P A 2
C95A C 0.8733(9) 0.0840(5) 0.8422(5) 0.047(3) Uani 0.387 1 d . . P B 2
H95C H 0.8212 0.1031 0.8582 0.057 Uiso 0.387 1 calc R . P B 2
H95D H 0.8940 0.0999 0.8154 0.057 Uiso 0.387 1 calc R . P B 2
C94A C 0.9446(10) 0.0823(7) 0.8801(7) 0.048(4) Uani 0.387 1 d . . P B 2
H94C H 0.9739 0.1180 0.8917 0.057 Uiso 0.387 1 calc R . P B 2
H94D H 0.9886 0.0556 0.8643 0.057 Uiso 0.387 1 calc R . P B 2
C1A C -0.2105(9) 0.1334(5) 0.4971(6) 0.026(3) Uani 0.381 1 d . . P A 2
H1AA H -0.2644 0.1298 0.4765 0.031 Uiso 0.381 1 calc R . P A 2
H1AB H -0.2028 0.1716 0.5161 0.031 Uiso 0.381 1 calc R . P A 2
C1B C -0.1208(11) 0.1529(5) 0.4367(6) 0.034(3) Uani 0.381 1 d . . P A 2
H1BA H -0.0656 0.1436 0.4193 0.051 Uiso 0.381 1 calc GR . P A 2
H1BB H -0.1165 0.1897 0.4585 0.051 Uiso 0.381 1 calc GR . P A 2
H1BC H -0.1678 0.1506 0.4120 0.051 Uiso 0.381 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.924(3) . ?
Co1 N2 1.936(3) . ?
Co1 C32 2.004(4) . ?
Co1 C33 2.031(4) . ?
Co1 C36 2.027(4) . ?
Co1 C37 2.039(4) . ?
N1 C1 1.378(5) . ?
N1 C22 1.410(5) . ?
N2 C2 1.370(4) . ?
N2 C13 1.420(5) . ?
C0AA C24 1.397(6) . ?
C0AA C26 1.399(6) . ?
C0AA C29 1.503(6) . ?
C1 C2 1.377(5) . ?
C1 C11 1.460(5) . ?
C2 C3 1.467(5) . ?
C3 C4 1.378(5) . ?
C3 C12 1.439(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.427(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.436(6) . ?
C7 C8 1.421(6) . ?
C7 C12 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.433(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(5) . ?
C11 C12 1.443(5) . ?
C13 C14 1.404(5) . ?
C13 C18 1.416(5) . ?
C14 C15 1.386(5) . ?
C14 C19 1.513(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(5) . ?
C16 C17 1.394(5) . ?
C16 C20 1.503(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C18 C21 1.507(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.421(5) . ?
C22 C27 1.411(5) . ?
C23 C24 1.385(6) . ?
C23 C28 1.513(6) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.385(6) . ?
C27 C30 1.502(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(6) . ?
C31 C38 1.518(7) . ?
C32 H32 1.0000 . ?
C32 C33 1.400(6) . ?
C33 H33 1.0000 . ?
C33 C34 1.518(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.476(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.531(5) . ?
C36 H36 1.0000 . ?
C36 C37 1.387(6) . ?
C37 H37 1.0000 . ?
C37 C38 1.523(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Co3 N5 1.931(3) . ?
Co3 N6 1.924(3) . ?
Co3 C140 2.016(4) . ?
Co3 C141 2.038(4) . ?
Co3 C144 2.016(4) . ?
Co3 C145 2.035(4) . ?
N5 C109 1.368(5) . ?
N5 C130 1.415(4) . ?
N6 C110 1.369(4) . ?
N6 C121 1.414(5) . ?
C109 C110 1.385(5) . ?
C109 C119 1.464(4) . ?
C110 C111 1.463(5) . ?
C111 C112 1.375(5) . ?
C111 C120 1.436(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.433(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.371(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.429(6) . ?
C115 C116 1.428(5) . ?
C115 C120 1.388(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.371(6) . ?
C117 H117 0.9500 . ?
C117 C118 1.432(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.378(5) . ?
C119 C120 1.433(5) . ?
C121 C122 1.419(5) . ?
C121 C126 1.410(5) . ?
C122 C123 1.384(5) . ?
C122 C127 1.506(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.392(6) . ?
C124 C125 1.403(6) . ?
C124 C128 1.497(6) . ?
C125 H125 0.9500 . ?
C125 C126 1.384(5) . ?
C126 C129 1.503(5) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 C131 1.395(5) . ?
C130 C135 1.418(5) . ?
C131 C132 1.392(5) . ?
C131 C136 1.510(5) . ?
C132 H132 0.9500 . ?
C132 C133 1.400(5) . ?
C133 C134 1.387(6) . ?
C133 C137 1.514(5) . ?
C134 H134 0.9500 . ?
C134 C135 1.390(5) . ?
C135 C138 1.506(5) . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C139 H13J 0.9900 . ?
C139 H13K 0.9900 . ?
C139 C140 1.514(6) . ?
C139 C146 1.538(5) . ?
C140 H140 1.0000 . ?
C140 C141 1.410(6) . ?
C141 H141 1.0000 . ?
C141 C142 1.517(5) . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C142 C143 1.529(6) . ?
C143 H14C 0.9900 . ?
C143 H14D 0.9900 . ?
C143 C144 1.513(5) . ?
C144 H144 1.0000 . ?
C144 C145 1.404(5) . ?
C145 H145 1.0000 . ?
C145 C146 1.522(5) . ?
C146 H14E 0.9900 . ?
C146 H14F 0.9900 . ?
Co2 N3 1.919(3) . ?
Co2 N4 1.929(3) . ?
Co2 C86 2.041(3) . ?
Co2 C87 2.014(4) . ?
Co2 C90 2.038(4) . ?
Co2 C91 2.026(4) . ?
N3 C55 1.370(5) . ?
N3 C76 1.408(5) . ?
N4 C56 1.376(4) . ?
N4 C67 1.411(5) . ?
C55 C56 1.375(5) . ?
C55 C65 1.463(5) . ?
C56 C57 1.470(5) . ?
C57 C58 1.368(6) . ?
C57 C66 1.440(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.436(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.366(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.428(6) . ?
C61 C62 1.423(6) . ?
C61 C66 1.381(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.371(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.431(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(5) . ?
C65 C66 1.434(6) . ?
C67 C68 1.410(5) . ?
C67 C72 1.408(5) . ?
C68 C69 1.391(6) . ?
C68 C73 1.510(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(5) . ?
C70 C71 1.395(5) . ?
C70 C74 1.512(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(5) . ?
C72 C75 1.518(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.412(5) . ?
C76 C81 1.411(5) . ?
C77 C78 1.389(6) . ?
C77 C82 1.514(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.387(5) . ?
C79 C80 1.397(5) . ?
C79 C83 1.500(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.378(5) . ?
C81 C84 1.497(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.521(5) . ?
C85 C92 1.532(5) . ?
C86 H86 1.0000 . ?
C86 C87 1.412(5) . ?
C87 H87 1.0000 . ?
C87 C88 1.524(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.525(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.515(5) . ?
C90 H90 1.0000 . ?
C90 C91 1.406(6) . ?
C91 H91 1.0000 . ?
C91 C92 1.522(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
Co4 N7 1.937(3) . ?
Co4 N8 1.926(3) . ?
Co4 C194 2.014(4) . ?
Co4 C195 2.044(4) . ?
Co4 C198 2.021(4) . ?
Co4 C199 2.033(4) . ?
N7 C163 1.371(5) . ?
N7 C184 1.415(5) . ?
N8 C164 1.371(4) . ?
N8 C175 1.412(5) . ?
C163 C164 1.384(5) . ?
C163 C173 1.458(5) . ?
C164 C165 1.453(5) . ?
C165 C166 1.379(6) . ?
C165 C174 1.432(5) . ?
C166 H166 0.9500 . ?
C166 C167 1.434(5) . ?
C167 H167 0.9500 . ?
C167 C168 1.374(6) . ?
C168 H168 0.9500 . ?
C168 C169 1.429(6) . ?
C169 C170 1.428(6) . ?
C169 C174 1.390(5) . ?
C170 H170 0.9500 . ?
C170 C171 1.373(6) . ?
C171 H171 0.9500 . ?
C171 C172 1.425(5) . ?
C172 H172 0.9500 . ?
C172 C173 1.380(5) . ?
C173 C174 1.431(6) . ?
C175 C176 1.411(5) . ?
C175 C180 1.412(6) . ?
C176 C177 1.387(6) . ?
C176 C181 1.516(6) . ?
C177 H177 0.9500 . ?
C177 C178 1.394(6) . ?
C178 C179 1.401(6) . ?
C178 C182 1.500(6) . ?
C179 H179 0.9500 . ?
C179 C180 1.388(6) . ?
C180 C183 1.513(5) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C184 C185 1.418(5) . ?
C184 C189 1.400(5) . ?
C185 C186 1.387(6) . ?
C185 C190 1.506(6) . ?
C186 H186 0.9500 . ?
C186 C187 1.391(6) . ?
C187 C188 1.401(5) . ?
C187 C191 1.507(5) . ?
C188 H188 0.9500 . ?
C188 C189 1.396(5) . ?
C189 C192 1.515(5) . ?
C190 H19D 0.9800 . ?
C190 H19E 0.9800 . ?
C190 H19F 0.9800 . ?
C191 H19G 0.9800 . ?
C191 H19H 0.9800 . ?
C191 H19I 0.9800 . ?
C192 H19J 0.9800 . ?
C192 H19K 0.9800 . ?
C192 H19L 0.9800 . ?
C193 H19M 0.9900 . ?
C193 H19N 0.9900 . ?
C193 C194 1.514(6) . ?
C193 C200 1.487(7) . ?
C194 H194 1.0000 . ?
C194 C195 1.396(6) . ?
C195 H195 1.0000 . ?
C195 C196 1.529(6) . ?
C196 H19O 0.9900 . ?
C196 H19P 0.9900 . ?
C196 C197 1.514(6) . ?
C197 H19Q 0.9900 . ?
C197 H19R 0.9900 . ?
C197 C198 1.519(6) . ?
C198 H198 1.0000 . ?
C198 C199 1.407(6) . ?
C199 H199 1.0000 . ?
C199 C200 1.514(6) . ?
C200 H20D 0.9900 . ?
C200 H20E 0.9900 . ?
K1 O1 2.866(3) . ?
K1 O2 2.870(3) . ?
K1 O3 2.785(3) . ?
K1 O4 2.890(3) . ?
K1 O5 2.835(3) . ?
K1 O6 2.860(3) . ?
K1 O7 2.864(4) . ?
K1 O8 2.863(4) . ?
O1 C41 1.438(5) . ?
O1 C42 1.420(5) . ?
O2 C39 1.415(5) . ?
O2 C40 1.410(5) . ?
O3 C51 1.416(5) . ?
O3 C52 1.401(5) . ?
O4 C53 1.416(6) . ?
O4 C54 1.403(5) . ?
O5 C49 1.403(7) . ?
O5 C50 1.396(6) . ?
O6 C47 1.406(6) . ?
O6 C48 1.428(6) . ?
O7 C43 1.393(8) . ?
O7 C44 1.461(7) . ?
O8 C45 1.404(7) . ?
O8 C46 1.416(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.493(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.402(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.528(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.485(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
K3 O17 2.785(3) . ?
K3 O18 2.820(5) . ?
K3 O19 2.834(3) . ?
K3 O20 2.767(3) . ?
K3 O21 2.770(3) . ?
K3 O22 2.846(4) . ?
K3 O23 2.794(4) . ?
K3 O24 2.879(3) . ?
K3 O18A 3.152(7) . ?
O17 C149 1.416(5) . ?
O17 C150 1.412(5) . ?
O18 C147 1.433(12) . ?
O18 C148 1.423(10) . ?
O19 C151 1.420(5) . ?
O19 C152 1.414(5) . ?
O20 C153 1.424(6) . ?
O20 C154 1.423(6) . ?
O21 C155 1.428(6) . ?
O21 C156 1.410(6) . ?
O22 C161 1.440(7) . ?
O22 C162 1.407(7) . ?
O23 C159 1.393(7) . ?
O23 C160 1.424(7) . ?
O24 C157 1.421(5) . ?
O24 C158 1.420(6) . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C148 H14J 0.9900 . ?
C148 H14K 0.9900 . ?
C148 C149 1.490(12) . ?
C149 H14L 0.9900 . ?
C149 H14M 0.9900 . ?
C149 H14N 0.9900 . ?
C149 H14O 0.9900 . ?
C149 C1A 1.487(17) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C152 C153 1.484(7) . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C154 H15K 0.9800 . ?
C154 H15L 0.9800 . ?
C154 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 H15O 0.9800 . ?
C155 H15P 0.9800 . ?
C156 H15Q 0.9900 . ?
C156 H15R 0.9900 . ?
C156 C157 1.495(8) . ?
C157 H15S 0.9900 . ?
C157 H15T 0.9900 . ?
C158 H15U 0.9800 . ?
C158 H15V 0.9800 . ?
C158 H15W 0.9800 . ?
C159 H15X 0.9800 . ?
C159 H15Y 0.9800 . ?
C159 H 0.9800 . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C160 C161 1.367(10) . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C162 H16G 0.9800 . ?
K2 O9 2.863(3) . ?
K2 O10 2.804(4) . ?
K2 O11 2.896(4) . ?
K2 O12 2.871(3) . ?
K2 O13 2.778(3) . ?
K2 O14 2.863(3) . ?
K2 O15 2.830(3) . ?
K2 O16 2.732(3) . ?
O9 C98 1.429(5) . ?
O9 C99 1.394(5) . ?
O10 C93 1.390(6) . ?
O10 C94 1.360(12) . ?
O10 C94A 1.560(17) . ?
O11 C95 1.498(9) . ?
O11 C96 1.369(7) . ?
O11 C95A 1.492(13) . ?
O12 C106 1.427(6) . ?
O12 C107 1.423(6) . ?
O13 C104 1.433(6) . ?
O13 C105 1.397(6) . ?
O14 C101 1.412(5) . ?
O14 C103 1.417(6) . ?
O15 C102 1.418(5) . ?
O15 C108 1.414(5) . ?
O16 C97 1.423(6) . ?
O16 C100 1.418(6) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.488(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C108 1.488(6) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.506(8) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C105 C106 1.506(8) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C108 H10U 0.9900 . ?
C108 H10V 0.9900 . ?
K4 O25 2.840(3) . ?
K4 O26 2.828(3) . ?
K4 O27 2.763(3) . ?
K4 O28 3.023(3) . ?
K4 O29 2.800(3) . ?
K4 O30 3.043(3) . ?
K4 O31 2.826(3) . ?
K4 O32 2.776(3) . ?
O25 C201 1.393(6) . ?
O25 C202 1.398(5) . ?
O26 C203 1.417(6) . ?
O26 C204 1.411(5) . ?
O27 C211 1.422(5) . ?
O27 C212 1.410(5) . ?
O28 C209 1.401(5) . ?
O28 C210 1.432(5) . ?
O29 C213 1.418(6) . ?
O29 C214 1.403(6) . ?
O30 C215 1.435(7) . ?
O30 C216 1.402(7) . ?
O31 C207 1.429(6) . ?
O31 C208 1.410(5) . ?
O32 C205 1.413(5) . ?
O32 C206 1.394(5) . ?
C201 H20F 0.9800 . ?
C201 H20G 0.9800 . ?
C201 H20H 0.9800 . ?
C202 H20I 0.9900 . ?
C202 H20J 0.9900 . ?
C202 C203 1.476(7) . ?
C203 H20K 0.9900 . ?
C203 H20L 0.9900 . ?
C204 H20M 0.9800 . ?
C204 H20N 0.9800 . ?
C204 H20O 0.9800 . ?
C205 H20P 0.9800 . ?
C205 H20Q 0.9800 . ?
C205 H20R 0.9800 . ?
C206 H20S 0.9900 . ?
C206 H20T 0.9900 . ?
C206 C207 1.486(7) . ?
C207 H20U 0.9900 . ?
C207 H20V 0.9900 . ?
C208 H20W 0.9800 . ?
C208 H20X 0.9800 . ?
C208 H20Y 0.9800 . ?
C209 H20Z 0.9800 . ?
C209 HA 0.9800 . ?
C209 HB 0.9800 . ?
C210 H21D 0.9900 . ?
C210 H21E 0.9900 . ?
C210 C211 1.503(6) . ?
C211 H21F 0.9900 . ?
C211 H21G 0.9900 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C212 H21J 0.9800 . ?
C213 H21K 0.9800 . ?
C213 H21L 0.9800 . ?
C213 H21M 0.9800 . ?
C214 H21N 0.9900 . ?
C214 H21O 0.9900 . ?
C214 C215 1.501(7) . ?
C215 H21P 0.9900 . ?
C215 H21Q 0.9900 . ?
C216 H21R 0.9800 . ?
C216 H21S 0.9800 . ?
C216 H21T 0.9800 . ?
O18A C1A 1.408(17) . ?
O18A C1B 1.410(15) . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?
C95A C94A 1.52(2) . ?
C94A H94C 0.9900 . ?
C94A H94D 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 84.18(13) . . ?
N1 Co1 C32 150.00(15) . . ?
N1 Co1 C33 168.95(15) . . ?
N1 Co1 C36 94.47(14) . . ?
N1 Co1 C37 92.04(14) . . ?
N2 Co1 C32 94.06(15) . . ?
N2 Co1 C33 92.57(15) . . ?
N2 Co1 C36 150.30(15) . . ?
N2 Co1 C37 169.25(16) . . ?
C32 Co1 C33 40.61(17) . . ?
C32 Co1 C36 101.23(16) . . ?
C32 Co1 C37 84.18(17) . . ?
C33 Co1 C37 92.94(16) . . ?
C36 Co1 C33 83.10(16) . . ?
C36 Co1 C37 39.89(18) . . ?
C1 N1 Co1 111.8(2) . . ?
C1 N1 C22 116.1(3) . . ?
C22 N1 Co1 131.3(2) . . ?
C2 N2 Co1 111.7(2) . . ?
C2 N2 C13 115.6(3) . . ?
C13 N2 Co1 131.0(2) . . ?
C24 C0AA C26 117.2(4) . . ?
C24 C0AA C29 121.2(4) . . ?
C26 C0AA C29 121.6(4) . . ?
N1 C1 C11 133.8(3) . . ?
C2 C1 N1 116.1(3) . . ?
C2 C1 C11 110.1(3) . . ?
N2 C2 C1 116.1(3) . . ?
N2 C2 C3 134.4(4) . . ?
C1 C2 C3 109.5(3) . . ?
C4 C3 C2 137.4(4) . . ?
C4 C3 C12 117.5(3) . . ?
C12 C3 C2 105.0(3) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.8(4) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 127.5(4) . . ?
C12 C7 C6 115.9(4) . . ?
C12 C7 C8 116.6(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 118.4 . . ?
C8 C9 C10 123.1(4) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C1 137.7(4) . . ?
C10 C11 C12 117.4(3) . . ?
C12 C11 C1 104.9(3) . . ?
C3 C12 C11 110.5(3) . . ?
C7 C12 C3 125.0(4) . . ?
C7 C12 C11 124.4(4) . . ?
C14 C13 N2 121.1(3) . . ?
C14 C13 C18 118.6(3) . . ?
C18 C13 N2 120.2(3) . . ?
C13 C14 C19 119.9(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 C19 119.8(3) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C20 121.8(3) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C20 120.9(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(4) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C21 119.7(3) . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 C21 120.8(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
N1 C22 C23 119.0(3) . . ?
N1 C22 C27 122.0(3) . . ?
C27 C22 C23 119.0(3) . . ?
C22 C23 C28 119.3(3) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 C28 121.1(3) . . ?
C0AA C24 H24 118.9 . . ?
C23 C24 C0AA 122.2(4) . . ?
C23 C24 H24 118.9 . . ?
C0AA C26 H26 118.7 . . ?
C27 C26 C0AA 122.7(4) . . ?
C27 C26 H26 118.7 . . ?
C22 C27 C30 120.4(4) . . ?
C26 C27 C22 119.3(4) . . ?
C26 C27 C30 120.2(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C0AA C29 H29A 109.5 . . ?
C0AA C29 H29B 109.5 . . ?
C0AA C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C38 C31 H31A 109.4 . . ?
C38 C31 H31B 109.4 . . ?
C38 C31 C32 111.2(3) . . ?
Co1 C32 H32 113.8 . . ?
C31 C32 Co1 111.8(3) . . ?
C31 C32 H32 113.8 . . ?
C33 C32 Co1 70.7(2) . . ?
C33 C32 C31 125.2(4) . . ?
C33 C32 H32 113.8 . . ?
Co1 C33 H33 114.2 . . ?
C32 C33 Co1 68.7(2) . . ?
C32 C33 H33 114.2 . . ?
C32 C33 C34 123.2(4) . . ?
C34 C33 Co1 114.3(3) . . ?
C34 C33 H33 114.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.5(3) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 111.9(3) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
Co1 C36 H36 114.0 . . ?
C35 C36 Co1 110.8(3) . . ?
C35 C36 H36 114.0 . . ?
C37 C36 Co1 70.5(2) . . ?
C37 C36 C35 125.4(4) . . ?
C37 C36 H36 114.0 . . ?
Co1 C37 H37 114.1 . . ?
C36 C37 Co1 69.6(2) . . ?
C36 C37 H37 114.1 . . ?
C36 C37 C38 123.8(4) . . ?
C38 C37 Co1 113.2(3) . . ?
C38 C37 H37 114.1 . . ?
C31 C38 C37 111.1(3) . . ?
C31 C38 H38A 109.4 . . ?
C31 C38 H38B 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N5 Co3 C140 143.93(15) . . ?
N5 Co3 C141 174.17(16) . . ?
N5 Co3 C144 97.23(14) . . ?
N5 Co3 C145 91.97(14) . . ?
N6 Co3 N5 83.86(12) . . ?
N6 Co3 C140 96.72(14) . . ?
N6 Co3 C141 92.16(14) . . ?
N6 Co3 C144 145.20(15) . . ?
N6 Co3 C145 173.23(14) . . ?
C140 Co3 C141 40.69(17) . . ?
C140 Co3 C145 83.51(15) . . ?
C144 Co3 C140 102.01(15) . . ?
C144 Co3 C141 83.61(16) . . ?
C144 Co3 C145 40.56(15) . . ?
C145 Co3 C141 92.38(15) . . ?
C109 N5 Co3 112.0(2) . . ?
C109 N5 C130 116.6(3) . . ?
C130 N5 Co3 130.8(2) . . ?
C110 N6 Co3 112.4(2) . . ?
C110 N6 C121 114.8(3) . . ?
C121 N6 Co3 132.4(2) . . ?
N5 C109 C110 116.0(3) . . ?
N5 C109 C119 134.4(3) . . ?
C110 C109 C119 109.5(3) . . ?
N6 C110 C109 115.5(3) . . ?
N6 C110 C111 134.8(3) . . ?
C109 C110 C111 109.7(3) . . ?
C112 C111 C110 137.4(3) . . ?
C112 C111 C120 117.9(3) . . ?
C120 C111 C110 104.7(3) . . ?
C111 C112 H112 120.6 . . ?
C111 C112 C113 118.7(3) . . ?
C113 C112 H112 120.6 . . ?
C112 C113 H113 118.6 . . ?
C114 C113 C112 122.8(4) . . ?
C114 C113 H113 118.6 . . ?
C113 C114 H114 120.1 . . ?
C113 C114 C115 119.7(3) . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 127.1(3) . . ?
C120 C115 C114 116.8(3) . . ?
C120 C115 C116 116.1(4) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.1(3) . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 118.6 . . ?
C116 C117 C118 122.8(4) . . ?
C118 C117 H117 118.6 . . ?
C117 C118 H118 120.7 . . ?
C119 C118 C117 118.6(4) . . ?
C119 C118 H118 120.7 . . ?
C118 C119 C109 137.5(4) . . ?
C118 C119 C120 117.6(3) . . ?
C120 C119 C109 104.9(3) . . ?
C115 C120 C111 124.1(3) . . ?
C115 C120 C119 124.7(3) . . ?
C119 C120 C111 111.2(3) . . ?
N6 C121 C122 119.1(3) . . ?
C126 C121 N6 121.4(3) . . ?
C126 C121 C122 119.5(3) . . ?
C121 C122 C127 119.9(3) . . ?
C123 C122 C121 119.1(3) . . ?
C123 C122 C127 121.0(3) . . ?
C122 C123 H123 118.8 . . ?
C122 C123 C124 122.5(4) . . ?
C124 C123 H123 118.8 . . ?
C123 C124 C125 117.4(4) . . ?
C123 C124 C128 121.4(4) . . ?
C125 C124 C128 121.1(4) . . ?
C124 C125 H125 118.8 . . ?
C126 C125 C124 122.3(4) . . ?
C126 C125 H125 118.8 . . ?
C121 C126 C129 120.3(3) . . ?
C125 C126 C121 119.2(3) . . ?
C125 C126 C129 120.5(3) . . ?
C122 C127 H12A 109.5 . . ?
C122 C127 H12B 109.5 . . ?
C122 C127 H12C 109.5 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C124 C128 H12D 109.5 . . ?
C124 C128 H12E 109.5 . . ?
C124 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C126 C129 H12G 109.5 . . ?
C126 C129 H12H 109.5 . . ?
C126 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
N5 C130 C135 120.6(3) . . ?
C131 C130 N5 120.0(3) . . ?
C131 C130 C135 119.4(3) . . ?
C130 C131 C136 119.5(3) . . ?
C132 C131 C130 120.0(3) . . ?
C132 C131 C136 120.5(3) . . ?
C131 C132 H132 119.3 . . ?
C131 C132 C133 121.4(3) . . ?
C133 C132 H132 119.3 . . ?
C132 C133 C137 121.0(4) . . ?
C134 C133 C132 118.0(3) . . ?
C134 C133 C137 121.0(3) . . ?
C133 C134 H134 118.9 . . ?
C133 C134 C135 122.2(3) . . ?
C135 C134 H134 118.9 . . ?
C130 C135 C138 120.6(3) . . ?
C134 C135 C130 119.1(3) . . ?
C134 C135 C138 120.3(3) . . ?
C131 C136 H13A 109.5 . . ?
C131 C136 H13B 109.5 . . ?
C131 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C133 C137 H13D 109.5 . . ?
C133 C137 H13E 109.5 . . ?
C133 C137 H13F 109.5 . . ?
H13D C137 H13E 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C135 C138 H13G 109.5 . . ?
C135 C138 H13H 109.5 . . ?
C135 C138 H13I 109.5 . . ?
H13G C138 H13H 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
H13J C139 H13K 108.0 . . ?
C140 C139 H13J 109.3 . . ?
C140 C139 H13K 109.3 . . ?
C140 C139 C146 111.5(3) . . ?
C146 C139 H13J 109.3 . . ?
C146 C139 H13K 109.3 . . ?
Co3 C140 H140 114.0 . . ?
C139 C140 Co3 111.9(3) . . ?
C139 C140 H140 114.0 . . ?
C141 C140 Co3 70.5(2) . . ?
C141 C140 C139 124.7(3) . . ?
C141 C140 H140 114.0 . . ?
Co3 C141 H141 113.8 . . ?
C140 C141 Co3 68.8(2) . . ?
C140 C141 H141 113.8 . . ?
C140 C141 C142 124.4(4) . . ?
C142 C141 Co3 114.3(3) . . ?
C142 C141 H141 113.8 . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
C141 C142 C143 110.6(3) . . ?
H14A C142 H14B 108.1 . . ?
C143 C142 H14A 109.5 . . ?
C143 C142 H14B 109.5 . . ?
C142 C143 H14C 109.3 . . ?
C142 C143 H14D 109.3 . . ?
H14C C143 H14D 108.0 . . ?
C144 C143 C142 111.6(3) . . ?
C144 C143 H14C 109.3 . . ?
C144 C143 H14D 109.3 . . ?
Co3 C144 H144 114.3 . . ?
C143 C144 Co3 112.5(3) . . ?
C143 C144 H144 114.3 . . ?
C145 C144 Co3 70.4(2) . . ?
C145 C144 C143 123.4(3) . . ?
C145 C144 H144 114.3 . . ?
Co3 C145 H145 113.7 . . ?
C144 C145 Co3 69.0(2) . . ?
C144 C145 H145 113.7 . . ?
C144 C145 C146 124.3(3) . . ?
C146 C145 Co3 114.7(2) . . ?
C146 C145 H145 113.7 . . ?
C139 C146 H14E 109.8 . . ?
C139 C146 H14F 109.8 . . ?
C145 C146 C139 109.3(3) . . ?
C145 C146 H14E 109.8 . . ?
C145 C146 H14F 109.8 . . ?
H14E C146 H14F 108.3 . . ?
N3 Co2 N4 83.95(13) . . ?
N3 Co2 C86 170.12(14) . . ?
N3 Co2 C87 148.47(14) . . ?
N3 Co2 C90 92.43(14) . . ?
N3 Co2 C91 94.93(14) . . ?
N4 Co2 C86 92.00(14) . . ?
N4 Co2 C87 95.16(15) . . ?
N4 Co2 C90 171.04(14) . . ?
N4 Co2 C91 147.86(15) . . ?
C87 Co2 C86 40.75(15) . . ?
C87 Co2 C90 83.64(16) . . ?
C87 Co2 C91 101.83(16) . . ?
C90 Co2 C86 92.82(15) . . ?
C91 Co2 C86 83.70(15) . . ?
C91 Co2 C90 40.48(16) . . ?
C55 N3 Co2 112.3(2) . . ?
C55 N3 C76 115.6(3) . . ?
C76 N3 Co2 132.1(2) . . ?
C56 N4 Co2 111.9(2) . . ?
C56 N4 C67 116.5(3) . . ?
C67 N4 Co2 131.2(2) . . ?
N3 C55 C56 116.0(3) . . ?
N3 C55 C65 134.7(3) . . ?
C56 C55 C65 109.2(3) . . ?
N4 C56 C57 134.1(4) . . ?
C55 C56 N4 115.7(3) . . ?
C55 C56 C57 110.2(3) . . ?
C58 C57 C56 137.6(3) . . ?
C58 C57 C66 118.2(3) . . ?
C66 C57 C56 104.2(3) . . ?
C57 C58 H58 120.9 . . ?
C57 C58 C59 118.1(4) . . ?
C59 C58 H58 120.9 . . ?
C58 C59 H59 118.5 . . ?
C60 C59 C58 123.0(4) . . ?
C60 C59 H59 118.5 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.1(4) . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 127.1(4) . . ?
C66 C61 C60 116.2(4) . . ?
C66 C61 C62 116.6(4) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.9(4) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 118.5 . . ?
C62 C63 C64 122.9(4) . . ?
C64 C63 H63 118.5 . . ?
C63 C64 H64 120.7 . . ?
C65 C64 C63 118.6(4) . . ?
C65 C64 H64 120.7 . . ?
C64 C65 C55 137.4(4) . . ?
C64 C65 C66 117.3(3) . . ?
C66 C65 C55 105.3(3) . . ?
C61 C66 C57 124.3(4) . . ?
C61 C66 C65 124.8(4) . . ?
C65 C66 C57 110.9(3) . . ?
C68 C67 N4 121.0(3) . . ?
C72 C67 N4 120.1(3) . . ?
C72 C67 C68 119.0(3) . . ?
C67 C68 C73 120.7(4) . . ?
C69 C68 C67 119.2(3) . . ?
C69 C68 C73 120.0(3) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 C68 122.5(3) . . ?
C70 C69 H69 118.8 . . ?
C69 C70 C71 117.5(3) . . ?
C69 C70 C74 120.7(3) . . ?
C71 C70 C74 121.8(3) . . ?
C70 C71 H71 119.0 . . ?
C72 C71 C70 122.0(3) . . ?
C72 C71 H71 119.0 . . ?
C67 C72 C75 119.5(3) . . ?
C71 C72 C67 119.7(3) . . ?
C71 C72 C75 120.7(3) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N3 C76 C77 121.0(3) . . ?
N3 C76 C81 119.3(3) . . ?
C81 C76 C77 119.7(3) . . ?
C76 C77 C82 120.5(4) . . ?
C78 C77 C76 118.8(3) . . ?
C78 C77 C82 120.5(3) . . ?
C77 C78 H78 118.9 . . ?
C79 C78 C77 122.2(4) . . ?
C79 C78 H78 118.9 . . ?
C78 C79 C80 118.1(4) . . ?
C78 C79 C83 120.7(4) . . ?
C80 C79 C83 121.2(4) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 C79 121.9(3) . . ?
C81 C80 H80 119.0 . . ?
C76 C81 C84 120.1(3) . . ?
C80 C81 C76 119.3(3) . . ?
C80 C81 C84 120.6(3) . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C86 C85 H85A 109.6 . . ?
C86 C85 H85B 109.6 . . ?
C86 C85 C92 110.4(3) . . ?
C92 C85 H85A 109.6 . . ?
C92 C85 H85B 109.6 . . ?
Co2 C86 H86 114.4 . . ?
C85 C86 Co2 114.0(3) . . ?
C85 C86 H86 114.4 . . ?
C87 C86 Co2 68.6(2) . . ?
C87 C86 C85 123.0(3) . . ?
C87 C86 H86 114.4 . . ?
Co2 C87 H87 114.2 . . ?
C86 C87 Co2 70.6(2) . . ?
C86 C87 H87 114.2 . . ?
C86 C87 C88 123.4(4) . . ?
C88 C87 Co2 112.6(3) . . ?
C88 C87 H87 114.2 . . ?
C87 C88 H88A 109.3 . . ?
C87 C88 H88B 109.3 . . ?
C87 C88 C89 111.6(3) . . ?
H88A C88 H88B 108.0 . . ?
C89 C88 H88A 109.3 . . ?
C89 C88 H88B 109.3 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C90 C89 C88 110.9(3) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
Co2 C90 H90 113.7 . . ?
C89 C90 Co2 114.5(3) . . ?
C89 C90 H90 113.7 . . ?
C91 C90 Co2 69.3(2) . . ?
C91 C90 C89 124.2(3) . . ?
C91 C90 H90 113.7 . . ?
Co2 C91 H91 114.0 . . ?
C90 C91 Co2 70.2(2) . . ?
C90 C91 H91 114.0 . . ?
C90 C91 C92 124.9(3) . . ?
C92 C91 Co2 111.8(3) . . ?
C92 C91 H91 114.0 . . ?
C85 C92 H92A 109.5 . . ?
C85 C92 H92B 109.5 . . ?
C91 C92 C85 110.9(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 108.0 . . ?
N7 Co4 C194 145.83(16) . . ?
N7 Co4 C195 173.28(15) . . ?
N7 Co4 C198 96.33(15) . . ?
N7 Co4 C199 91.71(14) . . ?
N8 Co4 N7 83.90(13) . . ?
N8 Co4 C194 94.89(16) . . ?
N8 Co4 C195 92.98(15) . . ?
N8 Co4 C198 150.04(16) . . ?
N8 Co4 C199 168.82(16) . . ?
C194 Co4 C195 40.23(18) . . ?
C194 Co4 C198 101.03(17) . . ?
C194 Co4 C199 82.97(17) . . ?
C198 Co4 C195 83.39(17) . . ?
C198 Co4 C199 40.60(18) . . ?
C199 Co4 C195 92.40(16) . . ?
C163 N7 Co4 112.1(2) . . ?
C163 N7 C184 115.9(3) . . ?
C184 N7 Co4 132.0(2) . . ?
C164 N8 Co4 112.2(2) . . ?
C164 N8 C175 115.5(3) . . ?
C175 N8 Co4 130.1(2) . . ?
N7 C163 C164 115.7(3) . . ?
N7 C163 C173 134.7(3) . . ?
C164 C163 C173 109.5(3) . . ?
N8 C164 C163 116.1(3) . . ?
N8 C164 C165 134.3(3) . . ?
C163 C164 C165 109.6(3) . . ?
C166 C165 C164 137.6(3) . . ?
C166 C165 C174 117.3(3) . . ?
C174 C165 C164 105.1(3) . . ?
C165 C166 H166 120.4 . . ?
C165 C166 C167 119.2(4) . . ?
C167 C166 H166 120.4 . . ?
C166 C167 H167 118.8 . . ?
C168 C167 C166 122.4(4) . . ?
C168 C167 H167 118.8 . . ?
C167 C168 H168 120.0 . . ?
C167 C168 C169 119.9(4) . . ?
C169 C168 H168 120.0 . . ?
C170 C169 C168 127.2(4) . . ?
C174 C169 C168 116.6(3) . . ?
C174 C169 C170 116.2(4) . . ?
C169 C170 H170 120.2 . . ?
C171 C170 C169 119.7(4) . . ?
C171 C170 H170 120.2 . . ?
C170 C171 H171 118.3 . . ?
C170 C171 C172 123.4(4) . . ?
C172 C171 H171 118.3 . . ?
C171 C172 H172 120.9 . . ?
C173 C172 C171 118.3(4) . . ?
C173 C172 H172 120.9 . . ?
C172 C173 C163 137.3(4) . . ?
C172 C173 C174 117.8(3) . . ?
C174 C173 C163 104.9(3) . . ?
C169 C174 C165 124.5(4) . . ?
C169 C174 C173 124.6(3) . . ?
C173 C174 C165 110.9(3) . . ?
N8 C175 C180 120.2(3) . . ?
C176 C175 N8 120.8(4) . . ?
C176 C175 C180 118.9(4) . . ?
C175 C176 C181 119.4(4) . . ?
C177 C176 C175 119.8(4) . . ?
C177 C176 C181 120.7(4) . . ?
C176 C177 H177 119.0 . . ?
C176 C177 C178 122.0(4) . . ?
C178 C177 H177 119.0 . . ?
C177 C178 C179 117.7(4) . . ?
C177 C178 C182 120.7(4) . . ?
C179 C178 C182 121.6(4) . . ?
C178 C179 H179 119.0 . . ?
C180 C179 C178 122.0(4) . . ?
C180 C179 H179 119.0 . . ?
C175 C180 C183 120.5(4) . . ?
C179 C180 C175 119.5(4) . . ?
C179 C180 C183 119.9(4) . . ?
C176 C181 H18A 109.5 . . ?
C176 C181 H18B 109.5 . . ?
C176 C181 H18C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C178 C182 H18D 109.5 . . ?
C178 C182 H18E 109.5 . . ?
C178 C182 H18F 109.5 . . ?
H18D C182 H18E 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C180 C183 H18G 109.5 . . ?
C180 C183 H18H 109.5 . . ?
C180 C183 H18I 109.5 . . ?
H18G C183 H18H 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
N7 C184 C185 119.4(3) . . ?
C189 C184 N7 122.2(3) . . ?
C189 C184 C185 118.3(3) . . ?
C184 C185 C190 119.5(3) . . ?
C186 C185 C184 120.1(4) . . ?
C186 C185 C190 120.3(3) . . ?
C185 C186 H186 118.9 . . ?
C185 C186 C187 122.2(4) . . ?
C187 C186 H186 118.9 . . ?
C186 C187 C188 117.2(3) . . ?
C186 C187 C191 120.5(4) . . ?
C188 C187 C191 122.2(4) . . ?
C187 C188 H188 119.0 . . ?
C189 C188 C187 122.1(4) . . ?
C189 C188 H188 119.0 . . ?
C184 C189 C192 120.2(3) . . ?
C188 C189 C184 120.0(3) . . ?
C188 C189 C192 119.7(3) . . ?
C185 C190 H19D 109.5 . . ?
C185 C190 H19E 109.5 . . ?
C185 C190 H19F 109.5 . . ?
H19D C190 H19E 109.5 . . ?
H19D C190 H19F 109.5 . . ?
H19E C190 H19F 109.5 . . ?
C187 C191 H19G 109.5 . . ?
C187 C191 H19H 109.5 . . ?
C187 C191 H19I 109.5 . . ?
H19G C191 H19H 109.5 . . ?
H19G C191 H19I 109.5 . . ?
H19H C191 H19I 109.5 . . ?
C189 C192 H19J 109.5 . . ?
C189 C192 H19K 109.5 . . ?
C189 C192 H19L 109.5 . . ?
H19J C192 H19K 109.5 . . ?
H19J C192 H19L 109.5 . . ?
H19K C192 H19L 109.5 . . ?
H19M C193 H19N 107.9 . . ?
C194 C193 H19M 109.2 . . ?
C194 C193 H19N 109.2 . . ?
C200 C193 H19M 109.2 . . ?
C200 C193 H19N 109.2 . . ?
C200 C193 C194 112.1(4) . . ?
Co4 C194 H194 113.9 . . ?
C193 C194 Co4 111.5(3) . . ?
C193 C194 H194 113.9 . . ?
C195 C194 Co4 71.0(2) . . ?
C195 C194 C193 124.9(4) . . ?
C195 C194 H194 113.9 . . ?
Co4 C195 H195 114.6 . . ?
C194 C195 Co4 68.7(2) . . ?
C194 C195 H195 114.6 . . ?
C194 C195 C196 122.2(4) . . ?
C196 C195 Co4 114.0(3) . . ?
C196 C195 H195 114.6 . . ?
C195 C196 H19O 109.7 . . ?
C195 C196 H19P 109.7 . . ?
H19O C196 H19P 108.2 . . ?
C197 C196 C195 109.8(3) . . ?
C197 C196 H19O 109.7 . . ?
C197 C196 H19P 109.7 . . ?
C196 C197 H19Q 109.3 . . ?
C196 C197 H19R 109.3 . . ?
C196 C197 C198 111.6(3) . . ?
H19Q C197 H19R 108.0 . . ?
C198 C197 H19Q 109.3 . . ?
C198 C197 H19R 109.3 . . ?
Co4 C198 H198 114.2 . . ?
C197 C198 Co4 111.7(3) . . ?
C197 C198 H198 114.2 . . ?
C199 C198 Co4 70.2(2) . . ?
C199 C198 C197 124.4(4) . . ?
C199 C198 H198 114.2 . . ?
Co4 C199 H199 114.0 . . ?
C198 C199 Co4 69.2(2) . . ?
C198 C199 H199 114.0 . . ?
C198 C199 C200 123.6(4) . . ?
C200 C199 Co4 114.3(3) . . ?
C200 C199 H199 114.0 . . ?
C193 C200 C199 110.2(4) . . ?
C193 C200 H20D 109.6 . . ?
C193 C200 H20E 109.6 . . ?
C199 C200 H20D 109.6 . . ?
C199 C200 H20E 109.6 . . ?
H20D C200 H20E 108.1 . . ?
O1 K1 O2 59.40(9) . . ?
O1 K1 O4 128.50(10) . . ?
O2 K1 O4 73.42(9) . . ?
O3 K1 O1 88.70(9) . . ?
O3 K1 O2 76.90(9) . . ?
O3 K1 O4 59.98(9) . . ?
O3 K1 O5 92.72(10) . . ?
O3 K1 O6 76.58(9) . . ?
O3 K1 O7 146.01(11) . . ?
O3 K1 O8 155.41(10) . . ?
O5 K1 O1 154.64(10) . . ?
O5 K1 O2 145.29(10) . . ?
O5 K1 O4 72.75(10) . . ?
O5 K1 O6 59.73(11) . . ?
O5 K1 O7 102.32(13) . . ?
O5 K1 O8 78.15(11) . . ?
O6 K1 O1 96.19(10) . . ?
O6 K1 O2 144.05(10) . . ?
O6 K1 O4 112.46(10) . . ?
O6 K1 O7 137.23(11) . . ?
O6 K1 O8 79.12(10) . . ?
O7 K1 O1 90.19(12) . . ?
O7 K1 O2 73.40(12) . . ?
O7 K1 O4 95.45(10) . . ?
O8 K1 O1 90.18(10) . . ?
O8 K1 O2 122.95(10) . . ?
O8 K1 O4 135.33(11) . . ?
O8 K1 O7 58.55(11) . . ?
C41 O1 K1 116.5(2) . . ?
C42 O1 K1 123.6(2) . . ?
C42 O1 C41 111.6(3) . . ?
C39 O2 K1 110.5(2) . . ?
C40 O2 K1 111.0(3) . . ?
C40 O2 C39 111.5(3) . . ?
C51 O3 K1 114.4(3) . . ?
C52 O3 K1 118.4(3) . . ?
C52 O3 C51 111.1(4) . . ?
C53 O4 K1 107.8(3) . . ?
C54 O4 K1 124.9(3) . . ?
C54 O4 C53 113.1(4) . . ?
C49 O5 K1 118.3(3) . . ?
C50 O5 K1 124.5(3) . . ?
C50 O5 C49 110.8(4) . . ?
C47 O6 K1 114.7(3) . . ?
C47 O6 C48 110.9(4) . . ?
C48 O6 K1 108.1(3) . . ?
C43 O7 K1 125.8(4) . . ?
C43 O7 C44 116.8(5) . . ?
C44 O7 K1 100.8(3) . . ?
C45 O8 K1 117.5(3) . . ?
C45 O8 C46 110.2(4) . . ?
C46 O8 K1 127.2(3) . . ?
O2 C39 H39A 109.5 . . ?
O2 C39 H39B 109.5 . . ?
O2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C40 H40A 109.8 . . ?
O2 C40 H40B 109.8 . . ?
O2 C40 C41 109.4(4) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
O1 C41 C40 109.8(3) . . ?
O1 C41 H41A 109.7 . . ?
O1 C41 H41B 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O1 C42 H42A 109.5 . . ?
O1 C42 H42B 109.5 . . ?
O1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C44 H44A 108.9 . . ?
O7 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 O7 113.2(6) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
O8 C45 H45A 109.8 . . ?
O8 C45 H45B 109.8 . . ?
C44 C45 O8 109.5(5) . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O8 C46 H46A 109.5 . . ?
O8 C46 H46B 109.5 . . ?
O8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 C47 H47A 109.5 . . ?
O6 C47 H47B 109.5 . . ?
O6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C48 H48A 110.0 . . ?
O6 C48 H48B 110.0 . . ?
O6 C48 C49 108.5(4) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
O5 C49 C48 110.1(4) . . ?
O5 C49 H49A 109.6 . . ?
O5 C49 H49B 109.6 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
H49A C49 H49B 108.2 . . ?
O5 C50 H50A 109.5 . . ?
O5 C50 H50B 109.5 . . ?
O5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C51 H51A 109.5 . . ?
O3 C51 H51B 109.5 . . ?
O3 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O3 C52 H52A 109.5 . . ?
O3 C52 H52B 109.5 . . ?
O3 C52 C53 110.8(4) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
O4 C53 C52 110.0(4) . . ?
O4 C53 H53A 109.7 . . ?
O4 C53 H53B 109.7 . . ?
C52 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
O4 C54 H54A 109.5 . . ?
O4 C54 H54B 109.5 . . ?
O4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O17 K3 O18 60.45(11) . . ?
O17 K3 O19 83.04(10) . . ?
O17 K3 O22 145.07(12) . . ?
O17 K3 O23 86.00(12) . . ?
O17 K3 O24 83.32(9) . . ?
O17 K3 O18A 54.11(14) . . ?
O18 K3 O19 100.86(13) . . ?
O18 K3 O22 98.85(13) . . ?
O18 K3 O24 141.17(12) . . ?
O19 K3 O22 130.69(11) . . ?
O19 K3 O24 87.06(9) . . ?
O19 K3 O18A 81.29(13) . . ?
O20 K3 O17 114.62(11) . . ?
O20 K3 O18 75.04(13) . . ?
O20 K3 O19 60.16(9) . . ?
O20 K3 O21 84.68(10) . . ?
O20 K3 O22 82.49(13) . . ?
O20 K3 O23 124.66(11) . . ?
O20 K3 O24 138.12(10) . . ?
O20 K3 O18A 67.50(14) . . ?
O21 K3 O17 137.05(9) . . ?
O21 K3 O18 158.62(13) . . ?
O21 K3 O19 74.02(9) . . ?
O21 K3 O22 71.38(10) . . ?
O21 K3 O23 115.20(11) . . ?
O21 K3 O24 60.09(10) . . ?
O21 K3 O18A 149.57(14) . . ?
O22 K3 O24 104.41(13) . . ?
O22 K3 O18A 114.71(15) . . ?
O23 K3 O18 72.74(14) . . ?
O23 K3 O19 169.00(10) . . ?
O23 K3 O22 59.99(12) . . ?
O23 K3 O24 92.55(12) . . ?
O23 K3 O18A 91.57(14) . . ?
O24 K3 O18A 136.79(14) . . ?
C149 O17 K3 118.0(2) . . ?
C150 O17 K3 124.7(2) . . ?
C150 O17 C149 111.7(3) . . ?
C147 O18 K3 122.2(5) . . ?
C148 O18 K3 116.3(5) . . ?
C148 O18 C147 110.1(7) . . ?
C151 O19 K3 110.7(3) . . ?
C152 O19 K3 103.7(2) . . ?
C152 O19 C151 111.3(3) . . ?
C153 O20 K3 118.1(3) . . ?
C154 O20 K3 128.3(3) . . ?
C154 O20 C153 111.9(4) . . ?
C155 O21 K3 112.3(3) . . ?
C156 O21 K3 111.0(2) . . ?
C156 O21 C155 112.9(4) . . ?
C161 O22 K3 102.4(3) . . ?
C162 O22 K3 126.0(3) . . ?
C162 O22 C161 118.9(5) . . ?
C159 O23 K3 129.4(4) . . ?
C159 O23 C160 111.0(5) . . ?
C160 O23 K3 115.6(3) . . ?
C157 O24 K3 114.8(3) . . ?
C158 O24 K3 123.6(3) . . ?
C158 O24 C157 110.8(4) . . ?
O18 C147 H14G 109.5 . . ?
O18 C147 H14H 109.5 . . ?
O18 C147 H14I 109.5 . . ?
H14G C147 H14H 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
O18 C148 H14J 109.1 . . ?
O18 C148 H14K 109.1 . . ?
O18 C148 C149 112.7(7) . . ?
H14J C148 H14K 107.8 . . ?
C149 C148 H14J 109.1 . . ?
C149 C148 H14K 109.1 . . ?
O17 C149 C148 112.0(5) . . ?
O17 C149 H14L 109.2 . . ?
O17 C149 H14M 109.2 . . ?
O17 C149 H14N 109.2 . . ?
O17 C149 H14O 109.2 . . ?
O17 C149 C1A 112.0(6) . . ?
C148 C149 H14L 109.2 . . ?
C148 C149 H14M 109.2 . . ?
H14L C149 H14M 107.9 . . ?
H14N C149 H14O 107.9 . . ?
C1A C149 H14N 109.2 . . ?
C1A C149 H14O 109.2 . . ?
O17 C150 H15A 109.5 . . ?
O17 C150 H15B 109.5 . . ?
O17 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
O19 C151 H15D 109.5 . . ?
O19 C151 H15E 109.5 . . ?
O19 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
O19 C152 H15G 109.6 . . ?
O19 C152 H15H 109.6 . . ?
O19 C152 C153 110.2(4) . . ?
H15G C152 H15H 108.1 . . ?
C153 C152 H15G 109.6 . . ?
C153 C152 H15H 109.6 . . ?
O20 C153 C152 110.1(4) . . ?
O20 C153 H15I 109.6 . . ?
O20 C153 H15J 109.6 . . ?
C152 C153 H15I 109.6 . . ?
C152 C153 H15J 109.6 . . ?
H15I C153 H15J 108.2 . . ?
O20 C154 H15K 109.5 . . ?
O20 C154 H15L 109.5 . . ?
O20 C154 H15M 109.5 . . ?
H15K C154 H15L 109.5 . . ?
H15K C154 H15M 109.5 . . ?
H15L C154 H15M 109.5 . . ?
O21 C155 H15N 109.5 . . ?
O21 C155 H15O 109.5 . . ?
O21 C155 H15P 109.5 . . ?
H15N C155 H15O 109.5 . . ?
H15N C155 H15P 109.5 . . ?
H15O C155 H15P 109.5 . . ?
O21 C156 H15Q 109.8 . . ?
O21 C156 H15R 109.8 . . ?
O21 C156 C157 109.5(4) . . ?
H15Q C156 H15R 108.2 . . ?
C157 C156 H15Q 109.8 . . ?
C157 C156 H15R 109.8 . . ?
O24 C157 C156 109.4(4) . . ?
O24 C157 H15S 109.8 . . ?
O24 C157 H15T 109.8 . . ?
C156 C157 H15S 109.8 . . ?
C156 C157 H15T 109.8 . . ?
H15S C157 H15T 108.2 . . ?
O24 C158 H15U 109.5 . . ?
O24 C158 H15V 109.5 . . ?
O24 C158 H15W 109.5 . . ?
H15U C158 H15V 109.5 . . ?
H15U C158 H15W 109.5 . . ?
H15V C158 H15W 109.5 . . ?
O23 C159 H15X 109.5 . . ?
O23 C159 H15Y 109.5 . . ?
O23 C159 H 109.5 . . ?
H15X C159 H15Y 109.5 . . ?
H15X C159 H 109.5 . . ?
H15Y C159 H 109.5 . . ?
O23 C160 H16A 108.7 . . ?
O23 C160 H16B 108.7 . . ?
H16A C160 H16B 107.6 . . ?
C161 C160 O23 114.4(5) . . ?
C161 C160 H16A 108.7 . . ?
C161 C160 H16B 108.7 . . ?
O22 C161 H16C 108.6 . . ?
O22 C161 H16D 108.6 . . ?
C160 C161 O22 114.9(7) . . ?
C160 C161 H16C 108.6 . . ?
C160 C161 H16D 108.6 . . ?
H16C C161 H16D 107.5 . . ?
O22 C162 H16E 109.5 . . ?
O22 C162 H16F 109.5 . . ?
O22 C162 H16G 109.5 . . ?
H16E C162 H16F 109.5 . . ?
H16E C162 H16G 109.5 . . ?
H16F C162 H16G 109.5 . . ?
O9 K2 O11 104.52(12) . . ?
O9 K2 O12 141.85(9) . . ?
O10 K2 O9 75.79(11) . . ?
O10 K2 O11 59.01(12) . . ?
O10 K2 O12 91.90(11) . . ?
O10 K2 O14 168.93(11) . . ?
O10 K2 O15 89.94(11) . . ?
O12 K2 O11 99.18(13) . . ?
O13 K2 O9 157.08(9) . . ?
O13 K2 O10 117.02(11) . . ?
O13 K2 O11 70.86(11) . . ?
O13 K2 O12 59.95(9) . . ?
O13 K2 O14 72.72(9) . . ?
O13 K2 O15 134.43(9) . . ?
O14 K2 O9 96.95(9) . . ?
O14 K2 O11 131.73(11) . . ?
O14 K2 O12 88.82(9) . . ?
O15 K2 O9 59.68(8) . . ?
O15 K2 O11 148.67(11) . . ?
O15 K2 O12 84.81(8) . . ?
O15 K2 O14 79.12(9) . . ?
O16 K2 O9 72.86(9) . . ?
O16 K2 O10 123.85(11) . . ?
O16 K2 O11 85.67(14) . . ?
O16 K2 O12 139.14(10) . . ?
O16 K2 O13 84.32(9) . . ?
O16 K2 O14 60.08(10) . . ?
O16 K2 O15 111.57(10) . . ?
C98 O9 K2 122.4(3) . . ?
C99 O9 K2 116.5(2) . . ?
C99 O9 C98 110.0(3) . . ?
C93 O10 K2 134.9(3) . . ?
C93 O10 C94A 100.1(7) . . ?
C94 O10 K2 102.5(5) . . ?
C94 O10 C93 119.9(6) . . ?
C94A O10 K2 112.7(6) . . ?
C95 O11 K2 113.7(4) . . ?
C96 O11 K2 130.6(3) . . ?
C96 O11 C95 103.7(6) . . ?
C96 O11 C95A 131.9(7) . . ?
C95A O11 K2 97.3(6) . . ?
C106 O12 K2 114.8(3) . . ?
C107 O12 K2 121.9(3) . . ?
C107 O12 C106 110.2(4) . . ?
C104 O13 K2 114.3(3) . . ?
C105 O13 K2 113.3(3) . . ?
C105 O13 C104 111.8(4) . . ?
C101 O14 K2 102.7(3) . . ?
C101 O14 C103 111.6(4) . . ?
C103 O14 K2 114.4(3) . . ?
C102 O15 K2 119.5(2) . . ?
C108 O15 K2 113.7(2) . . ?
C108 O15 C102 111.0(3) . . ?
C97 O16 K2 128.6(3) . . ?
C100 O16 K2 119.4(3) . . ?
C100 O16 C97 110.6(4) . . ?
O10 C93 H93A 109.5 . . ?
O10 C93 H93B 109.5 . . ?
O10 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O10 C94 H94A 109.8 . . ?
O10 C94 H94B 109.8 . . ?
O10 C94 C95 109.5(8) . . ?
H94A C94 H94B 108.2 . . ?
C95 C94 H94A 109.8 . . ?
C95 C94 H94B 109.8 . . ?
O11 C95 H95A 110.5 . . ?
O11 C95 H95B 110.5 . . ?
C94 C95 O11 106.3(7) . . ?
C94 C95 H95A 110.5 . . ?
C94 C95 H95B 110.5 . . ?
H95A C95 H95B 108.7 . . ?
O11 C96 H96A 109.5 . . ?
O11 C96 H96B 109.5 . . ?
O11 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O16 C97 H97A 109.5 . . ?
O16 C97 H97B 109.5 . . ?
O16 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O9 C98 H98A 109.5 . . ?
O9 C98 H98B 109.5 . . ?
O9 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O9 C99 H99A 109.2 . . ?
O9 C99 H99B 109.2 . . ?
O9 C99 C108 112.0(4) . . ?
H99A C99 H99B 107.9 . . ?
C108 C99 H99A 109.2 . . ?
C108 C99 H99B 109.2 . . ?
O16 C100 H10A 109.6 . . ?
O16 C100 H10B 109.6 . . ?
O16 C100 C101 110.3(4) . . ?
H10A C100 H10B 108.1 . . ?
C101 C100 H10A 109.6 . . ?
C101 C100 H10B 109.6 . . ?
O14 C101 C100 109.5(4) . . ?
O14 C101 H10C 109.8 . . ?
O14 C101 H10D 109.8 . . ?
C100 C101 H10C 109.8 . . ?
C100 C101 H10D 109.8 . . ?
H10C C101 H10D 108.2 . . ?
O15 C102 H10E 109.5 . . ?
O15 C102 H10F 109.5 . . ?
O15 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
O14 C103 H10H 109.5 . . ?
O14 C103 H10I 109.5 . . ?
O14 C103 H10J 109.5 . . ?
H10H C103 H10I 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
O13 C104 H10K 109.5 . . ?
O13 C104 H10L 109.5 . . ?
O13 C104 H10M 109.5 . . ?
H10K C104 H10L 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
O13 C105 H10N 109.9 . . ?
O13 C105 H10O 109.9 . . ?
O13 C105 C106 109.1(4) . . ?
H10N C105 H10O 108.3 . . ?
C106 C105 H10N 109.9 . . ?
C106 C105 H10O 109.9 . . ?
O12 C106 C105 109.1(4) . . ?
O12 C106 H10P 109.9 . . ?
O12 C106 H10Q 109.9 . . ?
C105 C106 H10P 109.9 . . ?
C105 C106 H10Q 109.9 . . ?
H10P C106 H10Q 108.3 . . ?
O12 C107 H10R 109.5 . . ?
O12 C107 H10S 109.5 . . ?
O12 C107 H10T 109.5 . . ?
H10R C107 H10S 109.5 . . ?
H10R C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
O15 C108 C99 111.0(3) . . ?
O15 C108 H10U 109.4 . . ?
O15 C108 H10V 109.4 . . ?
C99 C108 H10U 109.4 . . ?
C99 C108 H10V 109.4 . . ?
H10U C108 H10V 108.0 . . ?
O25 K4 O28 85.16(9) . . ?
O25 K4 O30 108.85(11) . . ?
O26 K4 O25 59.63(9) . . ?
O26 K4 O28 139.95(9) . . ?
O26 K4 O30 81.12(9) . . ?
O27 K4 O25 78.25(11) . . ?
O27 K4 O26 92.27(9) . . ?
O27 K4 O28 60.00(8) . . ?
O27 K4 O29 136.75(10) . . ?
O27 K4 O30 165.45(9) . . ?
O27 K4 O31 93.54(9) . . ?
O27 K4 O32 77.69(9) . . ?
O28 K4 O30 131.96(9) . . ?
O29 K4 O25 79.84(11) . . ?
O29 K4 O26 107.89(11) . . ?
O29 K4 O28 81.43(9) . . ?
O29 K4 O30 57.80(9) . . ?
O29 K4 O31 90.79(11) . . ?
O31 K4 O25 154.84(9) . . ?
O31 K4 O26 145.21(9) . . ?
O31 K4 O28 70.30(9) . . ?
O31 K4 O30 84.87(10) . . ?
O32 K4 O25 138.52(10) . . ?
O32 K4 O26 88.17(9) . . ?
O32 K4 O28 110.64(9) . . ?
O32 K4 O29 138.74(11) . . ?
O32 K4 O30 89.09(10) . . ?
O32 K4 O31 59.82(9) . . ?
C201 O25 K4 115.5(3) . . ?
C201 O25 C202 113.8(4) . . ?
C202 O25 K4 114.3(3) . . ?
C203 O26 K4 116.4(2) . . ?
C204 O26 K4 123.8(3) . . ?
C204 O26 C203 110.5(4) . . ?
C211 O27 K4 120.9(2) . . ?
C212 O27 K4 121.6(3) . . ?
C212 O27 C211 112.6(3) . . ?
C209 O28 K4 137.1(3) . . ?
C209 O28 C210 111.9(3) . . ?
C210 O28 K4 97.1(2) . . ?
C213 O29 K4 126.1(4) . . ?
C214 O29 K4 121.0(3) . . ?
C214 O29 C213 112.9(4) . . ?
C215 O30 K4 94.6(3) . . ?
C216 O30 K4 146.2(4) . . ?
C216 O30 C215 111.7(4) . . ?
C207 O31 K4 106.6(3) . . ?
C208 O31 K4 110.7(3) . . ?
C208 O31 C207 113.3(4) . . ?
C205 O32 K4 126.3(3) . . ?
C206 O32 K4 119.6(2) . . ?
C206 O32 C205 111.6(3) . . ?
O25 C201 H20F 109.5 . . ?
O25 C201 H20G 109.5 . . ?
O25 C201 H20H 109.5 . . ?
H20F C201 H20G 109.5 . . ?
H20F C201 H20H 109.5 . . ?
H20G C201 H20H 109.5 . . ?
O25 C202 H20I 109.5 . . ?
O25 C202 H20J 109.5 . . ?
O25 C202 C203 110.5(4) . . ?
H20I C202 H20J 108.1 . . ?
C203 C202 H20I 109.5 . . ?
C203 C202 H20J 109.5 . . ?
O26 C203 C202 111.7(4) . . ?
O26 C203 H20K 109.3 . . ?
O26 C203 H20L 109.3 . . ?
C202 C203 H20K 109.3 . . ?
C202 C203 H20L 109.3 . . ?
H20K C203 H20L 107.9 . . ?
O26 C204 H20M 109.5 . . ?
O26 C204 H20N 109.5 . . ?
O26 C204 H20O 109.5 . . ?
H20M C204 H20N 109.5 . . ?
H20M C204 H20O 109.5 . . ?
H20N C204 H20O 109.5 . . ?
O32 C205 H20P 109.5 . . ?
O32 C205 H20Q 109.5 . . ?
O32 C205 H20R 109.5 . . ?
H20P C205 H20Q 109.5 . . ?
H20P C205 H20R 109.5 . . ?
H20Q C205 H20R 109.5 . . ?
O32 C206 H20S 109.7 . . ?
O32 C206 H20T 109.7 . . ?
O32 C206 C207 109.8(4) . . ?
H20S C206 H20T 108.2 . . ?
C207 C206 H20S 109.7 . . ?
C207 C206 H20T 109.7 . . ?
O31 C207 C206 110.2(4) . . ?
O31 C207 H20U 109.6 . . ?
O31 C207 H20V 109.6 . . ?
C206 C207 H20U 109.6 . . ?
C206 C207 H20V 109.6 . . ?
H20U C207 H20V 108.1 . . ?
O31 C208 H20W 109.5 . . ?
O31 C208 H20X 109.5 . . ?
O31 C208 H20Y 109.5 . . ?
H20W C208 H20X 109.5 . . ?
H20W C208 H20Y 109.5 . . ?
H20X C208 H20Y 109.5 . . ?
O28 C209 H20Z 109.5 . . ?
O28 C209 HA 109.5 . . ?
O28 C209 HB 109.5 . . ?
H20Z C209 HA 109.5 . . ?
H20Z C209 HB 109.5 . . ?
HA C209 HB 109.5 . . ?
O28 C210 H21D 108.9 . . ?
O28 C210 H21E 108.9 . . ?
O28 C210 C211 113.3(4) . . ?
H21D C210 H21E 107.7 . . ?
C211 C210 H21D 108.9 . . ?
C211 C210 H21E 108.9 . . ?
O27 C211 C210 109.0(3) . . ?
O27 C211 H21F 109.9 . . ?
O27 C211 H21G 109.9 . . ?
C210 C211 H21F 109.9 . . ?
C210 C211 H21G 109.9 . . ?
H21F C211 H21G 108.3 . . ?
O27 C212 H21H 109.5 . . ?
O27 C212 H21I 109.5 . . ?
O27 C212 H21J 109.5 . . ?
H21H C212 H21I 109.5 . . ?
H21H C212 H21J 109.5 . . ?
H21I C212 H21J 109.5 . . ?
O29 C213 H21K 109.5 . . ?
O29 C213 H21L 109.5 . . ?
O29 C213 H21M 109.5 . . ?
H21K C213 H21L 109.5 . . ?
H21K C213 H21M 109.5 . . ?
H21L C213 H21M 109.5 . . ?
O29 C214 H21N 110.0 . . ?
O29 C214 H21O 110.0 . . ?
O29 C214 C215 108.4(4) . . ?
H21N C214 H21O 108.4 . . ?
C215 C214 H21N 110.0 . . ?
C215 C214 H21O 110.0 . . ?
O30 C215 C214 111.9(4) . . ?
O30 C215 H21P 109.2 . . ?
O30 C215 H21Q 109.2 . . ?
C214 C215 H21P 109.2 . . ?
C214 C215 H21Q 109.2 . . ?
H21P C215 H21Q 107.9 . . ?
O30 C216 H21R 109.5 . . ?
O30 C216 H21S 109.5 . . ?
O30 C216 H21T 109.5 . . ?
H21R C216 H21S 109.5 . . ?
H21R C216 H21T 109.5 . . ?
H21S C216 H21T 109.5 . . ?
C1A O18A K3 91.5(6) . . ?
C1A O18A C1B 111.3(9) . . ?
C1B O18A K3 111.6(7) . . ?
O11 C95A H95C 112.5 . . ?
O11 C95A H95D 112.5 . . ?
O11 C95A C94A 96.5(11) . . ?
H95C C95A H95D 110.0 . . ?
C94A C95A H95C 112.5 . . ?
C94A C95A H95D 112.5 . . ?
O10 C94A H94C 109.8 . . ?
O10 C94A H94D 109.8 . . ?
C95A C94A O10 109.3(11) . . ?
C95A C94A H94C 109.8 . . ?
C95A C94A H94D 109.8 . . ?
H94C C94A H94D 108.3 . . ?
C149 C1A H1AA 110.0 . . ?
C149 C1A H1AB 110.0 . . ?
O18A C1A C149 108.7(9) . . ?
O18A C1A H1AA 110.0 . . ?
O18A C1A H1AB 110.0 . . ?
H1AA C1A H1AB 108.3 . . ?
O18A C1B H1BA 109.5 . . ?
O18A C1B H1BB 109.5 . . ?
O18A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 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 N1 C1 C2 -0.8(4) . . . . ?
Co1 N1 C1 C11 -179.5(3) . . . . ?
Co1 N1 C22 C23 84.1(4) . . . . ?
Co1 N1 C22 C27 -96.0(4) . . . . ?
Co1 N2 C2 C1 -3.0(4) . . . . ?
Co1 N2 C2 C3 176.4(3) . . . . ?
Co1 N2 C13 C14 94.4(4) . . . . ?
Co1 N2 C13 C18 -88.3(4) . . . . ?
Co1 C32 C33 C34 -105.8(4) . . . . ?
Co1 C33 C34 C35 16.0(5) . . . . ?
Co1 C36 C37 C38 -104.9(4) . . . . ?
Co1 C37 C38 C31 12.8(5) . . . . ?
N1 C1 C2 N2 2.5(5) . . . . ?
N1 C1 C2 C3 -177.0(3) . . . . ?
N1 C1 C11 C10 -2.8(7) . . . . ?
N1 C1 C11 C12 177.1(4) . . . . ?
N1 C22 C23 C24 -178.8(3) . . . . ?
N1 C22 C23 C28 0.8(5) . . . . ?
N1 C22 C27 C26 177.0(3) . . . . ?
N1 C22 C27 C30 -6.5(5) . . . . ?
N2 C2 C3 C4 -2.7(7) . . . . ?
N2 C2 C3 C12 179.1(4) . . . . ?
N2 C13 C14 C15 179.6(3) . . . . ?
N2 C13 C14 C19 2.4(5) . . . . ?
N2 C13 C18 C17 179.2(3) . . . . ?
N2 C13 C18 C21 -3.3(5) . . . . ?
C0AA C26 C27 C22 1.7(6) . . . . ?
C0AA C26 C27 C30 -174.7(4) . . . . ?
C1 N1 C22 C23 -85.0(4) . . . . ?
C1 N1 C22 C27 94.9(4) . . . . ?
C1 C2 C3 C4 176.7(4) . . . . ?
C1 C2 C3 C12 -1.5(4) . . . . ?
C1 C11 C12 C3 0.8(4) . . . . ?
C1 C11 C12 C7 -178.1(3) . . . . ?
C2 N2 C13 C14 -101.6(4) . . . . ?
C2 N2 C13 C18 75.8(4) . . . . ?
C2 C1 C11 C10 178.4(4) . . . . ?
C2 C1 C11 C12 -1.8(4) . . . . ?
C2 C3 C4 C5 -177.1(4) . . . . ?
C2 C3 C12 C7 179.2(3) . . . . ?
C2 C3 C12 C11 0.3(4) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C3 C12 C7 0.6(5) . . . . ?
C4 C3 C12 C11 -178.3(3) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 C8 -179.6(4) . . . . ?
C5 C6 C7 C12 1.8(5) . . . . ?
C6 C7 C8 C9 -177.7(4) . . . . ?
C6 C7 C12 C3 -2.0(5) . . . . ?
C6 C7 C12 C11 176.8(3) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C7 C12 C3 179.2(3) . . . . ?
C8 C7 C12 C11 -2.0(5) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C1 179.4(4) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C3 -179.3(3) . . . . ?
C10 C11 C12 C7 1.8(5) . . . . ?
C11 C1 C2 N2 -178.4(3) . . . . ?
C11 C1 C2 C3 2.0(4) . . . . ?
C12 C3 C4 C5 1.0(5) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
C13 N2 C2 C1 -170.1(3) . . . . ?
C13 N2 C2 C3 9.3(6) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C13 C18 C17 -3.4(5) . . . . ?
C14 C13 C18 C21 174.1(3) . . . . ?
C14 C15 C16 C17 -2.5(5) . . . . ?
C14 C15 C16 C20 177.7(3) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C17 C18 C13 1.6(6) . . . . ?
C16 C17 C18 C21 -175.8(4) . . . . ?
C18 C13 C14 C15 2.3(5) . . . . ?
C18 C13 C14 C19 -175.0(3) . . . . ?
C19 C14 C15 C16 177.9(3) . . . . ?
C20 C16 C17 C18 -178.9(3) . . . . ?
C22 N1 C1 C2 170.4(3) . . . . ?
C22 N1 C1 C11 -8.3(6) . . . . ?
C22 C23 C24 C0AA 2.1(6) . . . . ?
C23 C22 C27 C26 -3.1(5) . . . . ?
C23 C22 C27 C30 173.4(3) . . . . ?
C24 C0AA C26 C27 1.5(6) . . . . ?
C26 C0AA C24 C23 -3.4(6) . . . . ?
C27 C22 C23 C24 1.3(5) . . . . ?
C27 C22 C23 C28 -179.1(3) . . . . ?
C28 C23 C24 C0AA -177.6(4) . . . . ?
C29 C0AA C24 C23 174.7(4) . . . . ?
C29 C0AA C26 C27 -176.6(4) . . . . ?
C31 C32 C33 Co1 103.5(4) . . . . ?
C31 C32 C33 C34 -2.2(6) . . . . ?
C32 C31 C38 C37 -28.5(5) . . . . ?
C32 C33 C34 C35 95.6(5) . . . . ?
C33 C34 C35 C36 -31.2(5) . . . . ?
C34 C35 C36 Co1 32.9(4) . . . . ?
C34 C35 C36 C37 -47.4(6) . . . . ?
C35 C36 C37 Co1 102.2(4) . . . . ?
C35 C36 C37 C38 -2.7(7) . . . . ?
C36 C37 C38 C31 93.1(5) . . . . ?
C38 C31 C32 Co1 32.0(5) . . . . ?
C38 C31 C32 C33 -49.2(6) . . . . ?
Co3 N5 C109 C110 -1.6(4) . . . . ?
Co3 N5 C109 C119 -178.9(3) . . . . ?
Co3 N5 C130 C131 88.7(4) . . . . ?
Co3 N5 C130 C135 -90.5(4) . . . . ?
Co3 N6 C110 C109 -5.4(4) . . . . ?
Co3 N6 C110 C111 176.2(3) . . . . ?
Co3 N6 C121 C122 87.8(4) . . . . ?
Co3 N6 C121 C126 -95.5(4) . . . . ?
Co3 C140 C141 C142 -105.6(4) . . . . ?
Co3 C141 C142 C143 13.0(5) . . . . ?
Co3 C144 C145 C146 -106.3(4) . . . . ?
Co3 C145 C146 C139 14.9(4) . . . . ?
N5 C109 C110 N6 4.6(5) . . . . ?
N5 C109 C110 C111 -176.6(3) . . . . ?
N5 C109 C119 C118 -3.4(7) . . . . ?
N5 C109 C119 C120 175.7(4) . . . . ?
N5 C130 C131 C132 -179.1(3) . . . . ?
N5 C130 C131 C136 3.6(5) . . . . ?
N5 C130 C135 C134 178.6(3) . . . . ?
N5 C130 C135 C138 -4.1(5) . . . . ?
N6 C110 C111 C112 -2.0(7) . . . . ?
N6 C110 C111 C120 178.0(4) . . . . ?
N6 C121 C122 C123 176.4(3) . . . . ?
N6 C121 C122 C127 -2.9(5) . . . . ?
N6 C121 C126 C125 -177.0(3) . . . . ?
N6 C121 C126 C129 -0.4(5) . . . . ?
C109 N5 C130 C131 -101.1(4) . . . . ?
C109 N5 C130 C135 79.7(4) . . . . ?
C109 C110 C111 C112 179.5(4) . . . . ?
C109 C110 C111 C120 -0.5(4) . . . . ?
C109 C119 C120 C111 1.5(4) . . . . ?
C109 C119 C120 C115 -179.8(3) . . . . ?
C110 N6 C121 C122 -100.0(4) . . . . ?
C110 N6 C121 C126 76.7(4) . . . . ?
C110 C109 C119 C118 179.1(4) . . . . ?
C110 C109 C119 C120 -1.8(4) . . . . ?
C110 C111 C112 C113 179.6(4) . . . . ?
C110 C111 C120 C115 -179.4(3) . . . . ?
C110 C111 C120 C119 -0.7(4) . . . . ?
C111 C112 C113 C114 0.0(6) . . . . ?
C112 C111 C120 C115 0.6(5) . . . . ?
C112 C111 C120 C119 179.3(3) . . . . ?
C112 C113 C114 C115 0.2(6) . . . . ?
C113 C114 C115 C116 -179.9(4) . . . . ?
C113 C114 C115 C120 0.0(5) . . . . ?
C114 C115 C116 C117 179.3(4) . . . . ?
C114 C115 C120 C111 -0.4(5) . . . . ?
C114 C115 C120 C119 -178.9(3) . . . . ?
C115 C116 C117 C118 -0.2(6) . . . . ?
C116 C115 C120 C111 179.5(3) . . . . ?
C116 C115 C120 C119 1.0(5) . . . . ?
C116 C117 C118 C119 0.7(6) . . . . ?
C117 C118 C119 C109 178.6(4) . . . . ?
C117 C118 C119 C120 -0.4(5) . . . . ?
C118 C119 C120 C111 -179.2(3) . . . . ?
C118 C119 C120 C115 -0.5(5) . . . . ?
C119 C109 C110 N6 -177.4(3) . . . . ?
C119 C109 C110 C111 1.4(4) . . . . ?
C120 C111 C112 C113 -0.4(5) . . . . ?
C120 C115 C116 C117 -0.7(5) . . . . ?
C121 N6 C110 C109 -179.2(3) . . . . ?
C121 N6 C110 C111 2.4(6) . . . . ?
C121 C122 C123 C124 -0.4(6) . . . . ?
C122 C121 C126 C125 -0.3(5) . . . . ?
C122 C121 C126 C129 176.3(3) . . . . ?
C122 C123 C124 C125 1.7(6) . . . . ?
C122 C123 C124 C128 -178.9(4) . . . . ?
C123 C124 C125 C126 -2.3(6) . . . . ?
C124 C125 C126 C121 1.7(6) . . . . ?
C124 C125 C126 C129 -174.9(4) . . . . ?
C126 C121 C122 C123 -0.3(5) . . . . ?
C126 C121 C122 C127 -179.6(3) . . . . ?
C127 C122 C123 C124 178.9(4) . . . . ?
C128 C124 C125 C126 178.2(4) . . . . ?
C130 N5 C109 C110 -173.6(3) . . . . ?
C130 N5 C109 C119 9.1(6) . . . . ?
C130 C131 C132 C133 1.1(5) . . . . ?
C131 C130 C135 C134 -0.6(5) . . . . ?
C131 C130 C135 C138 176.7(3) . . . . ?
C131 C132 C133 C134 -1.7(5) . . . . ?
C131 C132 C133 C137 178.8(3) . . . . ?
C132 C133 C134 C135 1.2(6) . . . . ?
C133 C134 C135 C130 0.0(5) . . . . ?
C133 C134 C135 C138 -177.4(4) . . . . ?
C135 C130 C131 C132 0.1(5) . . . . ?
C135 C130 C131 C136 -177.2(3) . . . . ?
C136 C131 C132 C133 178.3(3) . . . . ?
C137 C133 C134 C135 -179.3(4) . . . . ?
C139 C140 C141 Co3 103.6(4) . . . . ?
C139 C140 C141 C142 -2.0(6) . . . . ?
C140 C139 C146 C145 -30.2(4) . . . . ?
C140 C141 C142 C143 93.1(5) . . . . ?
C141 C142 C143 C144 -27.1(5) . . . . ?
C142 C143 C144 Co3 29.7(4) . . . . ?
C142 C143 C144 C145 -51.1(5) . . . . ?
C143 C144 C145 Co3 104.6(4) . . . . ?
C143 C144 C145 C146 -1.7(6) . . . . ?
C144 C145 C146 C139 95.5(4) . . . . ?
C146 C139 C140 Co3 32.8(4) . . . . ?
C146 C139 C140 C141 -48.0(5) . . . . ?
Co2 N3 C55 C56 4.1(4) . . . . ?
Co2 N3 C55 C65 -175.8(3) . . . . ?
Co2 N3 C76 C77 96.3(4) . . . . ?
Co2 N3 C76 C81 -85.6(4) . . . . ?
Co2 N4 C56 C55 1.8(4) . . . . ?
Co2 N4 C56 C57 -179.1(3) . . . . ?
Co2 N4 C67 C68 90.1(4) . . . . ?
Co2 N4 C67 C72 -90.2(4) . . . . ?
Co2 C86 C87 C88 -104.8(4) . . . . ?
Co2 C87 C88 C89 -28.6(4) . . . . ?
Co2 C90 C91 C92 -103.2(4) . . . . ?
Co2 C91 C92 C85 -32.5(4) . . . . ?
N3 C55 C56 N4 -3.9(5) . . . . ?
N3 C55 C56 C57 176.8(3) . . . . ?
N3 C55 C65 C64 2.1(7) . . . . ?
N3 C55 C65 C66 -177.9(4) . . . . ?
N3 C76 C77 C78 179.0(3) . . . . ?
N3 C76 C77 C82 2.9(5) . . . . ?
N3 C76 C81 C80 -178.0(3) . . . . ?
N3 C76 C81 C84 1.5(5) . . . . ?
N4 C56 C57 C58 4.9(7) . . . . ?
N4 C56 C57 C66 -176.1(4) . . . . ?
N4 C67 C68 C69 -178.9(3) . . . . ?
N4 C67 C68 C73 3.6(5) . . . . ?
N4 C67 C72 C71 -179.9(3) . . . . ?
N4 C67 C72 C75 -1.6(5) . . . . ?
C55 N3 C76 C77 -83.8(4) . . . . ?
C55 N3 C76 C81 94.3(4) . . . . ?
C55 C56 C57 C58 -176.0(4) . . . . ?
C55 C56 C57 C66 3.1(4) . . . . ?
C55 C65 C66 C57 -0.2(4) . . . . ?
C55 C65 C66 C61 178.7(3) . . . . ?
C56 N4 C67 C68 -82.2(4) . . . . ?
C56 N4 C67 C72 97.4(4) . . . . ?
C56 C55 C65 C64 -177.8(4) . . . . ?
C56 C55 C65 C66 2.2(4) . . . . ?
C56 C57 C58 C59 179.4(4) . . . . ?
C56 C57 C66 C61 179.4(3) . . . . ?
C56 C57 C66 C65 -1.7(4) . . . . ?
C57 C58 C59 C60 1.1(6) . . . . ?
C58 C57 C66 C61 -1.3(5) . . . . ?
C58 C57 C66 C65 177.6(3) . . . . ?
C58 C59 C60 C61 -1.8(7) . . . . ?
C59 C60 C61 C62 -179.0(4) . . . . ?
C59 C60 C61 C66 1.0(6) . . . . ?
C60 C61 C62 C63 179.0(4) . . . . ?
C60 C61 C66 C57 0.6(5) . . . . ?
C60 C61 C66 C65 -178.2(3) . . . . ?
C61 C62 C63 C64 -0.2(6) . . . . ?
C62 C61 C66 C57 -179.5(3) . . . . ?
C62 C61 C66 C65 1.8(5) . . . . ?
C62 C63 C64 C65 0.7(6) . . . . ?
C63 C64 C65 C55 -180.0(4) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
C64 C65 C66 C57 179.8(3) . . . . ?
C64 C65 C66 C61 -1.4(5) . . . . ?
C65 C55 C56 N4 176.0(3) . . . . ?
C65 C55 C56 C57 -3.3(4) . . . . ?
C66 C57 C58 C59 0.5(5) . . . . ?
C66 C61 C62 C63 -0.9(6) . . . . ?
C67 N4 C56 C55 175.6(3) . . . . ?
C67 N4 C56 C57 -5.3(6) . . . . ?
C67 C68 C69 C70 -1.6(5) . . . . ?
C68 C67 C72 C71 -0.2(5) . . . . ?
C68 C67 C72 C75 178.1(3) . . . . ?
C68 C69 C70 C71 0.6(5) . . . . ?
C68 C69 C70 C74 -178.5(4) . . . . ?
C69 C70 C71 C72 0.7(5) . . . . ?
C70 C71 C72 C67 -0.9(5) . . . . ?
C70 C71 C72 C75 -179.1(3) . . . . ?
C72 C67 C68 C69 1.4(5) . . . . ?
C72 C67 C68 C73 -176.1(3) . . . . ?
C73 C68 C69 C70 175.9(4) . . . . ?
C74 C70 C71 C72 179.8(4) . . . . ?
C76 N3 C55 C56 -175.8(3) . . . . ?
C76 N3 C55 C65 4.3(6) . . . . ?
C76 C77 C78 C79 -1.5(6) . . . . ?
C77 C76 C81 C80 0.2(5) . . . . ?
C77 C76 C81 C84 179.6(3) . . . . ?
C77 C78 C79 C80 1.1(6) . . . . ?
C77 C78 C79 C83 -178.7(4) . . . . ?
C78 C79 C80 C81 0.0(6) . . . . ?
C79 C80 C81 C76 -0.6(6) . . . . ?
C79 C80 C81 C84 179.9(4) . . . . ?
C81 C76 C77 C78 0.9(5) . . . . ?
C81 C76 C77 C82 -175.2(3) . . . . ?
C82 C77 C78 C79 174.6(4) . . . . ?
C83 C79 C80 C81 179.8(4) . . . . ?
C85 C86 C87 Co2 105.4(3) . . . . ?
C85 C86 C87 C88 0.6(6) . . . . ?
C86 C85 C92 C91 30.9(4) . . . . ?
C86 C87 C88 C89 52.5(5) . . . . ?
C87 C88 C89 C90 25.9(5) . . . . ?
C88 C89 C90 Co2 -12.3(4) . . . . ?
C88 C89 C90 C91 -93.2(5) . . . . ?
C89 C90 C91 Co2 106.2(4) . . . . ?
C89 C90 C91 C92 3.0(6) . . . . ?
C90 C91 C92 C85 47.9(5) . . . . ?
C92 C85 C86 Co2 -15.9(4) . . . . ?
C92 C85 C86 C87 -95.1(4) . . . . ?
Co4 N7 C163 C164 -1.2(4) . . . . ?
Co4 N7 C163 C173 -178.5(3) . . . . ?
Co4 N7 C184 C185 85.7(4) . . . . ?
Co4 N7 C184 C189 -95.8(4) . . . . ?
Co4 N8 C164 C163 -2.3(4) . . . . ?
Co4 N8 C164 C165 179.4(3) . . . . ?
Co4 N8 C175 C176 95.7(4) . . . . ?
Co4 N8 C175 C180 -84.5(4) . . . . ?
Co4 C194 C195 C196 -105.7(4) . . . . ?
Co4 C195 C196 C197 16.5(5) . . . . ?
Co4 C198 C199 C200 -106.0(4) . . . . ?
Co4 C199 C200 C193 14.6(5) . . . . ?
N7 C163 C164 N8 2.4(5) . . . . ?
N7 C163 C164 C165 -178.9(3) . . . . ?
N7 C163 C173 C172 0.5(7) . . . . ?
N7 C163 C173 C174 178.0(4) . . . . ?
N7 C184 C185 C186 179.9(3) . . . . ?
N7 C184 C185 C190 0.9(6) . . . . ?
N7 C184 C189 C188 -179.6(3) . . . . ?
N7 C184 C189 C192 -2.6(5) . . . . ?
N8 C164 C165 C166 -0.6(8) . . . . ?
N8 C164 C165 C174 179.3(4) . . . . ?
N8 C175 C176 C177 -177.4(3) . . . . ?
N8 C175 C176 C181 4.7(6) . . . . ?
N8 C175 C180 C179 178.3(3) . . . . ?
N8 C175 C180 C183 -2.8(5) . . . . ?
C163 N7 C184 C185 -90.5(4) . . . . ?
C163 N7 C184 C189 88.1(4) . . . . ?
C163 C164 C165 C166 -179.0(4) . . . . ?
C163 C164 C165 C174 0.9(4) . . . . ?
C163 C173 C174 C165 0.0(4) . . . . ?
C163 C173 C174 C169 -179.8(3) . . . . ?
C164 N8 C175 C176 -102.9(4) . . . . ?
C164 N8 C175 C180 76.8(4) . . . . ?
C164 C163 C173 C172 -177.0(4) . . . . ?
C164 C163 C173 C174 0.6(4) . . . . ?
C164 C165 C166 C167 179.4(4) . . . . ?
C164 C165 C174 C169 179.3(3) . . . . ?
C164 C165 C174 C173 -0.5(4) . . . . ?
C165 C166 C167 C168 1.3(6) . . . . ?
C166 C165 C174 C169 -0.8(6) . . . . ?
C166 C165 C174 C173 179.4(3) . . . . ?
C166 C167 C168 C169 -0.9(6) . . . . ?
C167 C168 C169 C170 177.6(4) . . . . ?
C167 C168 C169 C174 -0.3(6) . . . . ?
C168 C169 C170 C171 179.9(4) . . . . ?
C168 C169 C174 C165 1.2(5) . . . . ?
C168 C169 C174 C173 -179.1(3) . . . . ?
C169 C170 C171 C172 0.7(6) . . . . ?
C170 C169 C174 C165 -177.0(3) . . . . ?
C170 C169 C174 C173 2.8(5) . . . . ?
C170 C171 C172 C173 0.5(6) . . . . ?
C171 C172 C173 C163 177.3(4) . . . . ?
C171 C172 C173 C174 0.0(5) . . . . ?
C172 C173 C174 C165 178.1(3) . . . . ?
C172 C173 C174 C169 -1.7(5) . . . . ?
C173 C163 C164 N8 -179.7(3) . . . . ?
C173 C163 C164 C165 -0.9(4) . . . . ?
C174 C165 C166 C167 -0.5(5) . . . . ?
C174 C169 C170 C171 -2.2(6) . . . . ?
C175 N8 C164 C163 -166.9(3) . . . . ?
C175 N8 C164 C165 14.7(6) . . . . ?
C175 C176 C177 C178 -0.8(6) . . . . ?
C176 C175 C180 C179 -2.0(5) . . . . ?
C176 C175 C180 C183 176.9(4) . . . . ?
C176 C177 C178 C179 -2.0(6) . . . . ?
C176 C177 C178 C182 175.6(4) . . . . ?
C177 C178 C179 C180 2.9(6) . . . . ?
C178 C179 C180 C175 -0.9(6) . . . . ?
C178 C179 C180 C183 -179.8(4) . . . . ?
C180 C175 C176 C177 2.8(6) . . . . ?
C180 C175 C176 C181 -175.0(4) . . . . ?
C181 C176 C177 C178 177.0(4) . . . . ?
C182 C178 C179 C180 -174.7(4) . . . . ?
C184 N7 C163 C164 175.7(3) . . . . ?
C184 N7 C163 C173 -1.6(6) . . . . ?
C184 C185 C186 C187 -0.7(6) . . . . ?
C185 C184 C189 C188 -1.0(5) . . . . ?
C185 C184 C189 C192 176.0(4) . . . . ?
C185 C186 C187 C188 -0.1(6) . . . . ?
C185 C186 C187 C191 179.0(4) . . . . ?
C186 C187 C188 C189 0.4(6) . . . . ?
C187 C188 C189 C184 0.2(6) . . . . ?
C187 C188 C189 C192 -176.8(4) . . . . ?
C189 C184 C185 C186 1.3(6) . . . . ?
C189 C184 C185 C190 -177.7(4) . . . . ?
C190 C185 C186 C187 178.2(4) . . . . ?
C191 C187 C188 C189 -178.7(3) . . . . ?
C193 C194 C195 Co4 103.5(4) . . . . ?
C193 C194 C195 C196 -2.1(6) . . . . ?
C194 C193 C200 C199 -30.0(5) . . . . ?
C194 C195 C196 C197 95.6(5) . . . . ?
C195 C196 C197 C198 -31.5(5) . . . . ?
C196 C197 C198 Co4 33.1(4) . . . . ?
C196 C197 C198 C199 -47.1(6) . . . . ?
C197 C198 C199 Co4 103.3(4) . . . . ?
C197 C198 C199 C200 -2.7(7) . . . . ?
C198 C199 C200 C193 95.0(5) . . . . ?
C200 C193 C194 Co4 32.5(5) . . . . ?
C200 C193 C194 C195 -48.8(6) . . . . ?
K1 O1 C41 C40 36.6(4) . . . . ?
K1 O2 C40 C41 59.5(4) . . . . ?
K1 O3 C52 C53 -33.7(6) . . . . ?
K1 O4 C53 C52 -59.0(5) . . . . ?
K1 O5 C49 C48 -29.7(5) . . . . ?
K1 O6 C48 C49 -63.0(4) . . . . ?
K1 O7 C44 C45 -72.4(6) . . . . ?
K1 O8 C45 C44 -14.3(7) . . . . ?
O2 C40 C41 O1 -65.2(5) . . . . ?
O3 C52 C53 O4 64.3(6) . . . . ?
O6 C48 C49 O5 63.5(6) . . . . ?
O7 C44 C45 O8 61.5(8) . . . . ?
C39 O2 C40 C41 -176.7(4) . . . . ?
C42 O1 C41 C40 -173.8(4) . . . . ?
C43 O7 C44 C45 67.3(8) . . . . ?
C46 O8 C45 C44 -171.0(5) . . . . ?
C47 O6 C48 C49 170.3(4) . . . . ?
C50 O5 C49 C48 177.1(4) . . . . ?
C51 O3 C52 C53 -169.1(4) . . . . ?
C54 O4 C53 C52 158.8(4) . . . . ?
K3 O17 C149 C148 -40.0(6) . . . . ?
K3 O17 C149 C1A -14.3(7) . . . . ?
K3 O18 C148 C149 -39.7(10) . . . . ?
K3 O19 C152 C153 -68.0(4) . . . . ?
K3 O20 C153 C152 -18.7(5) . . . . ?
K3 O21 C156 C157 62.7(4) . . . . ?
K3 O22 C161 C160 -65.3(8) . . . . ?
K3 O23 C160 C161 -9.3(9) . . . . ?
K3 O24 C157 C156 33.6(4) . . . . ?
K3 O18A C1A C149 74.9(8) . . . . ?
O17 C149 C1A O18A -51.1(11) . . . . ?
O18 C148 C149 O17 52.7(9) . . . . ?
O19 C152 C153 O20 61.0(5) . . . . ?
O21 C156 C157 O24 -65.1(5) . . . . ?
O23 C160 C161 O22 53.9(10) . . . . ?
C147 O18 C148 C149 176.0(8) . . . . ?
C150 O17 C149 C148 165.2(5) . . . . ?
C150 O17 C149 C1A -169.1(7) . . . . ?
C151 O19 C152 C153 172.9(4) . . . . ?
C154 O20 C153 C152 174.9(4) . . . . ?
C155 O21 C156 C157 -170.1(4) . . . . ?
C158 O24 C157 C156 179.6(4) . . . . ?
C159 O23 C160 C161 -168.9(7) . . . . ?
C162 O22 C161 C160 78.6(8) . . . . ?
K2 O9 C99 C108 36.5(5) . . . . ?
K2 O10 C94 C95 -79.3(8) . . . . ?
K2 O10 C94A C95A 21.0(15) . . . . ?
K2 O11 C95 C94 -18.7(8) . . . . ?
K2 O11 C95A C94A 83.5(10) . . . . ?
K2 O12 C106 C105 -38.1(5) . . . . ?
K2 O13 C105 C106 -58.8(4) . . . . ?
K2 O14 C101 C100 67.6(4) . . . . ?
K2 O15 C108 C99 51.9(4) . . . . ?
K2 O16 C100 C101 16.4(5) . . . . ?
O9 C99 C108 O15 -59.8(5) . . . . ?
O10 C94 C95 O11 67.7(10) . . . . ?
O11 C95A C94A O10 -72.2(14) . . . . ?
O13 C105 C106 O12 65.0(5) . . . . ?
O16 C100 C101 O14 -59.8(5) . . . . ?
C93 O10 C94 C95 84.8(9) . . . . ?
C93 O10 C94A C95A 169.5(11) . . . . ?
C96 O11 C95 C94 -165.6(7) . . . . ?
C96 O11 C95A C94A -92.8(12) . . . . ?
C97 O16 C100 C101 -175.8(4) . . . . ?
C98 O9 C99 C108 -178.6(4) . . . . ?
C102 O15 C108 C99 -170.0(4) . . . . ?
C103 O14 C101 C100 -169.4(4) . . . . ?
C104 O13 C105 C106 170.3(4) . . . . ?
C107 O12 C106 C105 179.7(4) . . . . ?
K4 O25 C202 C203 -50.7(5) . . . . ?
K4 O26 C203 C202 -39.0(5) . . . . ?
K4 O27 C211 C210 16.2(5) . . . . ?
K4 O28 C210 C211 68.9(3) . . . . ?
K4 O29 C214 C215 -6.4(5) . . . . ?
K4 O30 C215 C214 -74.3(4) . . . . ?
K4 O31 C207 C206 63.6(4) . . . . ?
K4 O32 C206 C207 24.9(5) . . . . ?
O25 C202 C203 O26 60.3(6) . . . . ?
O28 C210 C211 O27 -64.2(5) . . . . ?
O29 C214 C215 O30 61.9(6) . . . . ?
O32 C206 C207 O31 -60.9(5) . . . . ?
C201 O25 C202 C203 173.8(5) . . . . ?
C204 O26 C203 C202 173.0(4) . . . . ?
C205 O32 C206 C207 -172.0(4) . . . . ?
C208 O31 C207 C206 -174.4(4) . . . . ?
C209 O28 C210 C211 -78.8(5) . . . . ?
C212 O27 C211 C210 171.7(4) . . . . ?
C213 O29 C214 C215 175.2(5) . . . . ?
C216 O30 C215 C214 83.9(5) . . . . ?
C1B O18A C1A C149 -171.1(9) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 -7 12 0.0687 -7.0156 -6.9698 11.9834 0.0349 -0.0426 0.9986
0 15 -12 0.0503 0.0223 14.9693 -11.9976 0.1073 0.7864 -0.6087
2 9 -17 0.0690 2.0185 8.9748 -16.9887 -0.3308 0.5022 -0.8135
-6 9 8 0.0205 -5.9954 8.9978 7.9814 0.5891 0.5999 0.5447
-5 -13 9 0.0764 -5.0203 -12.9637 8.9910 -0.3101 -0.3577 0.8550
-4 -7 -12 0.0511 -4.0037 -6.9825 -11.9954 -0.9905 0.1465 0.0413
0 14 5 0.0301 0.0134 13.9758 4.9911 0.8538 0.4839 -0.0720
9 6 -7 0.1003 9.0128 5.9690 -6.9832 0.2141 -0.1955 -0.9775
-8 3 -12 0.0587 -7.9937 3.0073 -12.0057 -0.6683 0.7891 0.1768
-1 7 -18 0.0567 -0.9843 6.9843 -17.9920 -0.5572 0.6188 -0.5898
4 -15 1 0.0405 3.9840 -14.9804 1.0116 -0.4974 -0.8583 -0.0244
-8 10 -2 0.0412 -7.9904 9.9973 -2.0153 0.1075 0.9152 0.3705
4 -7 16 0.0679 3.9861 -6.9909 15.9981 0.5554 -0.7693 0.3063

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2_[K(dme)2][(MesBIANCo)P4(GaDippNACNAC)]
_database_code_depnum_ccdc_archive 'CCDC 1861833'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H89 Co Ga K N4 O4 P4'
_chemical_formula_sum            'C67 H89 Co Ga K N4 O4 P4'
_chemical_formula_weight         1306.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C67 H89 Ga P4 Co N4 K O5'
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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.4512(3)
_cell_length_b                   16.1163(4)
_cell_length_c                   16.5636(3)
_cell_angle_alpha                94.7947(16)
_cell_angle_beta                 103.1479(16)
_cell_angle_gamma                98.1715(18)
_cell_volume                     3946.83(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28113
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      76.4430
_cell_measurement_theta_min      4.3480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.3316
_exptl_crystal_size_mid          0.1837
_exptl_crystal_size_min          0.1439
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50128
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         76.512
_diffrn_reflns_theta_min         3.536
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00   38.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00   38.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064   77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -74.00   38.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega   83.00  158.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00  117.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -117.0000  116.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  116.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  158.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   24.00  158.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000  120.0000 134

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00  109.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00  147.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   77.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00  116.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   69.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega   52.00  158.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 106

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   69.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 16 omega   79.00  158.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
 17 omega   29.00  109.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00  147.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -60.0000 113

#__ type_ start__ end____ width___ exp.time_
 19 omega -119.00   -7.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 20 omega -119.00   -7.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega -119.00   -7.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 22 omega    2.00   28.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -       40.7064   92.0000  100.9283 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   35.00   69.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 24 omega   83.00  158.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 25 omega   82.00  158.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 26 omega   83.00  158.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 27 omega   79.00  158.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 28 omega   35.00   69.00   1.0000    8.4000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0532389000
_diffrn_orient_matrix_UB_12      -0.0358621000
_diffrn_orient_matrix_UB_13      -0.0894551000
_diffrn_orient_matrix_UB_21      -0.0841630000
_diffrn_orient_matrix_UB_22      -0.0273324000
_diffrn_orient_matrix_UB_23      0.0326094000
_diffrn_orient_matrix_UB_31      -0.0293785000
_diffrn_orient_matrix_UB_32      0.0861952000
_diffrn_orient_matrix_UB_33      -0.0138202000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15529
_reflns_number_total             16206
_reflns_odcompleteness_completeness 99.91
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.063
_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     759
_refine_ls_number_reflns         16206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.036
_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)+(0.0641P)²+1.9634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          
'SQUEEZE WAS USED FOR HIGHLY DISORDERD SOLVENT MOLECULES,SQUEEZE'
_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 Ternary CH refined with riding coordinates:
 C42(H42), C45(H45), C54(H54), C57(H57)
2.b Secondary CH2 refined with riding coordinates:
 C61(H61a,H61b), C62(H62a,H62b), C65(H65a,H65b), C66(H66a,H66b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C17(H17),
 C24(H24), C26(H26), C32(H32), C38(H38), C39(H39), C40(H40), C50(H50), C51(H51),
  C52(H52)
2.d Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C28(H28a,H28b,
 H28c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C34(H34a,H34b,H34c), C35(H35a,
 H35b,H35c), C43(H43a,H43b,H43c), C44(H44a,H44b,H44c), C46(H46a,H46b,H46c),
 C47(H47a,H47b,H47c), C55(H55a,H55b,H55c), C56(H56a,H56b,H56c), C58(H58a,H58b,
 H58c), C59(H59a,H59b,H59c), C60(H60a,H60b,H60c), C63(H63a,H63b,H63c), C64(H64a,
 H64b,H64c), C67(H67a,H67b,H67c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ga1 Ga 0.62837(2) 0.26663(2) 0.81675(2) 0.01897(6) Uani 1 1 d . . . . .
Co1 Co 0.66062(2) 0.24949(2) 0.62394(2) 0.01699(7) Uani 1 1 d . . . . .
K1 K 0.32807(3) 0.24288(3) 0.57015(3) 0.02925(9) Uani 1 1 d . . . . .
P1 P 0.74446(3) 0.23562(3) 0.75822(3) 0.02236(10) Uani 1 1 d . . . . .
P2 P 0.67308(4) 0.12429(3) 0.68065(3) 0.02686(10) Uani 1 1 d . . . . .
P3 P 0.53867(3) 0.15346(3) 0.63456(3) 0.02465(10) Uani 1 1 d . . . . .
P4 P 0.54055(3) 0.27968(3) 0.68526(3) 0.02087(9) Uani 1 1 d . . . . .
O1 O 0.29756(12) 0.32597(12) 0.72057(11) 0.0449(4) Uani 1 1 d . . . . .
O2 O 0.30338(11) 0.40874(10) 0.57647(11) 0.0383(3) Uani 1 1 d . . . . .
O3 O 0.13927(12) 0.21062(12) 0.49329(16) 0.0612(6) Uani 1 1 d . . . . .
O4 O 0.23921(11) 0.08387(10) 0.52635(12) 0.0432(4) Uani 1 1 d . . . . .
N1 N 0.76862(10) 0.30299(9) 0.59843(9) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.60795(10) 0.25757(9) 0.50685(9) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.65673(10) 0.36863(9) 0.90070(9) 0.0205(3) Uani 1 1 d . . . . .
N4 N 0.58522(11) 0.18887(10) 0.89369(9) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.75749(12) 0.31587(11) 0.51825(11) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.66918(12) 0.29036(11) 0.46801(10) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.66854(12) 0.30497(11) 0.38178(11) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.60608(14) 0.28998(13) 0.30587(12) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.5451 0.2665 0.3019 0.033 Uiso 1 1 calc R . . . .
C5 C 0.63584(16) 0.31079(15) 0.23362(12) 0.0341(5) Uani 1 1 d . . . . .
H5 H 0.5936 0.2995 0.1809 0.041 Uiso 1 1 calc R . . . .
C6 C 0.72275(16) 0.34641(15) 0.23684(13) 0.0371(5) Uani 1 1 d . . . . .
H6 H 0.7393 0.3596 0.1870 0.044 Uiso 1 1 calc R . . . .
C7 C 0.78811(15) 0.36361(14) 0.31434(13) 0.0313(4) Uani 1 1 d . . . . .
C8 C 0.88038(16) 0.40120(15) 0.32859(15) 0.0379(5) Uani 1 1 d . . . . .
H8 H 0.9039 0.4185 0.2833 0.045 Uiso 1 1 calc R . . . .
C9 C 0.93519(15) 0.41243(14) 0.40775(16) 0.0367(5) Uani 1 1 d . . . . .
H9 H 0.9962 0.4384 0.4160 0.044 Uiso 1 1 calc R . . . .
C10 C 0.90458(13) 0.38681(13) 0.47824(14) 0.0290(4) Uani 1 1 d . . . . .
H10 H 0.9446 0.3946 0.5321 0.035 Uiso 1 1 calc R . . . .
C11 C 0.81576(12) 0.35056(11) 0.46643(12) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.75907(13) 0.34103(12) 0.38438(12) 0.0243(4) Uani 1 1 d . . . . .
C13 C 0.51738(11) 0.23629(11) 0.45769(10) 0.0185(3) Uani 1 1 d . . . . .
C14 C 0.46260(12) 0.29891(11) 0.44713(11) 0.0217(3) Uani 1 1 d . . . . .
C15 C 0.37521(13) 0.27676(13) 0.39667(12) 0.0285(4) Uani 1 1 d . . . . .
H15 H 0.3379 0.3189 0.3887 0.034 Uiso 1 1 calc R . . . .
C16 C 0.34096(14) 0.19521(15) 0.35768(13) 0.0322(4) Uani 1 1 d . . . . .
C17 C 0.39710(14) 0.13458(13) 0.36847(12) 0.0298(4) Uani 1 1 d . . . . .
H17 H 0.3748 0.0786 0.3418 0.036 Uiso 1 1 calc R . . . .
C18 C 0.48503(13) 0.15388(11) 0.41736(11) 0.0229(3) Uani 1 1 d . . . . .
C19 C 0.49817(14) 0.38860(12) 0.48609(13) 0.0288(4) Uani 1 1 d . . . . .
H19A H 0.4476 0.4186 0.4876 0.043 Uiso 1 1 calc GR . . . .
H19B H 0.5360 0.4167 0.4530 0.043 Uiso 1 1 calc GR . . . .
H19C H 0.5341 0.3888 0.5431 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.24610(17) 0.1727(2) 0.30278(18) 0.0527(7) Uani 1 1 d . . . . .
H20A H 0.2033 0.1895 0.3340 0.079 Uiso 1 1 calc GR . . . .
H20B H 0.2320 0.1117 0.2857 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.2416 0.2025 0.2532 0.079 Uiso 1 1 calc GR . . . .
C21 C 0.54584(15) 0.08887(12) 0.42389(13) 0.0315(4) Uani 1 1 d . . . . .
H21A H 0.5983 0.1087 0.4026 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.5130 0.0358 0.3909 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.5659 0.0796 0.4825 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.85846(12) 0.32691(12) 0.64976(11) 0.0222(3) Uani 1 1 d . . . . .
C23 C 0.91920(13) 0.26976(13) 0.65383(13) 0.0289(4) Uani 1 1 d . . . . .
C24 C 1.00584(14) 0.29479(15) 0.70522(14) 0.0350(5) Uani 1 1 d . . . . .
H24 H 1.0474 0.2563 0.7088 0.042 Uiso 1 1 calc R . . . .
C25 C 1.03320(13) 0.37410(15) 0.75128(13) 0.0337(4) Uani 1 1 d . . . . .
C26 C 0.97175(13) 0.42983(13) 0.74453(12) 0.0279(4) Uani 1 1 d . . . . .
H26 H 0.9897 0.4845 0.7751 0.033 Uiso 1 1 calc R . . . .
C27 C 0.88459(12) 0.40771(12) 0.69430(11) 0.0229(3) Uani 1 1 d . . . . .
C28 C 0.89087(15) 0.18373(14) 0.60452(16) 0.0387(5) Uani 1 1 d . . . . .
H28A H 0.8397 0.1533 0.6215 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.9413 0.1522 0.6150 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.8732 0.1896 0.5448 0.058 Uiso 1 1 calc GR . . . .
C29 C 1.12623(15) 0.3991(2) 0.80840(16) 0.0482(6) Uani 1 1 d . . . . .
H29A H 1.1504 0.4574 0.8028 0.072 Uiso 1 1 calc GR . . . .
H29B H 1.1659 0.3613 0.7932 0.072 Uiso 1 1 calc GR . . . .
H29C H 1.1229 0.3949 0.8663 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.81892(14) 0.46830(13) 0.68807(14) 0.0316(4) Uani 1 1 d . . . . .
H30A H 0.7890 0.4690 0.6293 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.8511 0.5250 0.7120 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.7737 0.4505 0.7189 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.62006(13) 0.37347(12) 0.96626(11) 0.0246(4) Uani 1 1 d . . . . .
C32 C 0.57012(14) 0.30439(14) 0.98932(11) 0.0287(4) Uani 1 1 d . . . . .
H32 H 0.5372 0.3174 1.0293 0.034 Uiso 1 1 calc R . . . .
C33 C 0.56171(13) 0.21816(13) 0.96158(12) 0.0279(4) Uani 1 1 d . . . . .
C34 C 0.63460(15) 0.45636(14) 1.02128(13) 0.0331(4) Uani 1 1 d . . . . .
H34A H 0.6982 0.4822 1.0335 0.050 Uiso 1 1 calc GR . . . .
H34B H 0.6177 0.4462 1.0736 0.050 Uiso 1 1 calc GR . . . .
H34C H 0.5973 0.4944 0.9924 0.050 Uiso 1 1 calc GR . . . .
C35 C 0.52686(18) 0.15812(15) 1.01706(14) 0.0398(5) Uani 1 1 d . . . . .
H35A H 0.4640 0.1627 1.0157 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.5635 0.1727 1.0745 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.5305 0.1001 0.9969 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.72179(12) 0.43890(11) 0.89214(11) 0.0220(3) Uani 1 1 d . . . . .
C37 C 0.69447(13) 0.50864(12) 0.85417(12) 0.0253(4) Uani 1 1 d . . . . .
C38 C 0.76018(15) 0.57754(13) 0.85417(13) 0.0325(4) Uani 1 1 d . . . . .
H38 H 0.7426 0.6261 0.8306 0.039 Uiso 1 1 calc R . . . .
C39 C 0.85044(16) 0.57658(14) 0.88787(14) 0.0369(5) Uani 1 1 d . . . . .
H39 H 0.8942 0.6245 0.8884 0.044 Uiso 1 1 calc R . . . .
C40 C 0.87670(14) 0.50530(14) 0.92078(13) 0.0328(4) Uani 1 1 d . . . . .
H40 H 0.9390 0.5040 0.9415 0.039 Uiso 1 1 calc R . . . .
C41 C 0.81383(13) 0.43562(12) 0.92419(11) 0.0254(4) Uani 1 1 d . . . . .
C42 C 0.59669(14) 0.51076(14) 0.81135(14) 0.0315(4) Uani 1 1 d . . . . .
H42 H 0.5589 0.4582 0.8203 0.038 Uiso 1 1 calc R . . . .
C43 C 0.58599(16) 0.51181(15) 0.71742(14) 0.0374(5) Uani 1 1 d . . . . .
H43A H 0.6219 0.5633 0.7073 0.056 Uiso 1 1 calc GR . . . .
H43B H 0.5224 0.5105 0.6902 0.056 Uiso 1 1 calc GR . . . .
H43C H 0.6068 0.4623 0.6946 0.056 Uiso 1 1 calc GR . . . .
C44 C 0.5617(2) 0.58686(19) 0.84662(19) 0.0524(7) Uani 1 1 d . . . . .
H44A H 0.5740 0.5894 0.9076 0.079 Uiso 1 1 calc GR . . . .
H44B H 0.4966 0.5810 0.8233 0.079 Uiso 1 1 calc GR . . . .
H44C H 0.5922 0.6388 0.8316 0.079 Uiso 1 1 calc GR . . . .
C45 C 0.84500(13) 0.36099(13) 0.96593(12) 0.0296(4) Uani 1 1 d . . . . .
H45 H 0.7941 0.3123 0.9490 0.036 Uiso 1 1 calc R . . . .
C46 C 0.92602(15) 0.33364(15) 0.93947(14) 0.0363(5) Uani 1 1 d . . . . .
H46A H 0.9117 0.3209 0.8785 0.055 Uiso 1 1 calc GR . . . .
H46B H 0.9405 0.2832 0.9652 0.055 Uiso 1 1 calc GR . . . .
H46C H 0.9779 0.3793 0.9577 0.055 Uiso 1 1 calc GR . . . .
C47 C 0.86601(16) 0.38122(17) 1.06131(14) 0.0400(5) Uani 1 1 d . . . . .
H47A H 0.9145 0.4300 1.0795 0.060 Uiso 1 1 calc GR . . . .
H47B H 0.8849 0.3323 1.0875 0.060 Uiso 1 1 calc GR . . . .
H47C H 0.8119 0.3943 1.0778 0.060 Uiso 1 1 calc GR . . . .
C48 C 0.57931(14) 0.09855(12) 0.87270(12) 0.0276(4) Uani 1 1 d . . . . .
C49 C 0.65878(15) 0.06353(14) 0.88822(13) 0.0323(4) Uani 1 1 d . . . . .
C50 C 0.65273(18) -0.02264(15) 0.86442(15) 0.0395(5) Uani 1 1 d . . . . .
H50 H 0.7058 -0.0475 0.8747 0.047 Uiso 1 1 calc R . . . .
C51 C 0.57033(18) -0.07256(14) 0.82598(15) 0.0405(5) Uani 1 1 d . . . . .
H51 H 0.5675 -0.1310 0.8094 0.049 Uiso 1 1 calc R . . . .
C52 C 0.49302(17) -0.03771(14) 0.81195(13) 0.0374(5) Uani 1 1 d . . . . .
H52 H 0.4370 -0.0726 0.7859 0.045 Uiso 1 1 calc R . . . .
C53 C 0.49490(15) 0.04843(13) 0.83521(12) 0.0310(4) Uani 1 1 d . . . . .
C54 C 0.40678(15) 0.08193(15) 0.82164(14) 0.0361(5) Uani 1 1 d . . . . .
H54 H 0.4200 0.1430 0.8446 0.043 Uiso 1 1 calc R . . . .
C55 C 0.34217(18) 0.03502(18) 0.86775(16) 0.0461(6) Uani 1 1 d . . . . .
H55A H 0.3235 -0.0238 0.8422 0.069 Uiso 1 1 calc GR . . . .
H55B H 0.2890 0.0625 0.8637 0.069 Uiso 1 1 calc GR . . . .
H55C H 0.3730 0.0365 0.9266 0.069 Uiso 1 1 calc GR . . . .
C56 C 0.35931(16) 0.07463(19) 0.72900(15) 0.0473(6) Uani 1 1 d . . . . .
H56A H 0.3974 0.1087 0.7000 0.071 Uiso 1 1 calc GR . . . .
H56B H 0.3017 0.0951 0.7230 0.071 Uiso 1 1 calc GR . . . .
H56C H 0.3484 0.0154 0.7047 0.071 Uiso 1 1 calc GR . . . .
C57 C 0.74968(15) 0.11654(15) 0.93087(14) 0.0369(5) Uani 1 1 d . . . . .
H57 H 0.7490 0.1738 0.9120 0.044 Uiso 1 1 calc R . . . .
C58 C 0.76396(19) 0.1284(2) 1.02604(16) 0.0513(6) Uani 1 1 d . . . . .
H58A H 0.7130 0.1509 1.0405 0.077 Uiso 1 1 calc GR . . . .
H58B H 0.8198 0.1680 1.0510 0.077 Uiso 1 1 calc GR . . . .
H58C H 0.7681 0.0739 1.0475 0.077 Uiso 1 1 calc GR . . . .
C59 C 0.82906(18) 0.08350(19) 0.9072(2) 0.0526(7) Uani 1 1 d . . . . .
H59A H 0.8361 0.0299 0.9299 0.079 Uiso 1 1 calc GR . . . .
H59B H 0.8841 0.1248 0.9302 0.079 Uiso 1 1 calc GR . . . .
H59C H 0.8182 0.0745 0.8462 0.079 Uiso 1 1 calc GR . . . .
C60 C 0.28626(17) 0.01949(15) 0.50384(18) 0.0435(5) Uani 1 1 d . . . . .
H60A H 0.2720 0.0073 0.4429 0.065 Uiso 1 1 calc GR . . . .
H60B H 0.2679 -0.0317 0.5280 0.065 Uiso 1 1 calc GR . . . .
H60C H 0.3513 0.0385 0.5252 0.065 Uiso 1 1 calc GR . . . .
C61 C 0.14690(17) 0.06513(17) 0.4915(2) 0.0522(7) Uani 1 1 d . . . . .
H61A H 0.1214 0.0129 0.5113 0.063 Uiso 1 1 calc R . . . .
H61B H 0.1354 0.0552 0.4300 0.063 Uiso 1 1 calc R . . . .
C62 C 0.10242(19) 0.1356(2) 0.5154(3) 0.0718(11) Uani 1 1 d . . . . .
H62A H 0.0373 0.1226 0.4876 0.086 Uiso 1 1 calc R . . . .
H62B H 0.1086 0.1413 0.5765 0.086 Uiso 1 1 calc R . . . .
C63 C 0.0922(2) 0.2772(2) 0.5093(4) 0.0924(15) Uani 1 1 d . . . . .
H63A H 0.1061 0.2946 0.5696 0.139 Uiso 1 1 calc GR . . . .
H63B H 0.0272 0.2577 0.4885 0.139 Uiso 1 1 calc GR . . . .
H63C H 0.1107 0.3252 0.4810 0.139 Uiso 1 1 calc GR . . . .
C64 C 0.3315(2) 0.2895(2) 0.7941(2) 0.0660(9) Uani 1 1 d . . . . .
H64A H 0.2990 0.2319 0.7900 0.099 Uiso 1 1 calc GR . . . .
H64B H 0.3230 0.3235 0.8428 0.099 Uiso 1 1 calc GR . . . .
H64C H 0.3958 0.2881 0.8003 0.099 Uiso 1 1 calc GR . . . .
C65 C 0.34533(17) 0.40817(16) 0.72441(16) 0.0440(5) Uani 1 1 d . . . . .
H65A H 0.4079 0.4051 0.7208 0.053 Uiso 1 1 calc R . . . .
H65B H 0.3478 0.4410 0.7784 0.053 Uiso 1 1 calc R . . . .
C66 C 0.29985(17) 0.45141(15) 0.65396(16) 0.0412(5) Uani 1 1 d . . . . .
H66A H 0.2363 0.4516 0.6557 0.049 Uiso 1 1 calc R . . . .
H66B H 0.3302 0.5107 0.6598 0.049 Uiso 1 1 calc R . . . .
C67 C 0.26808(19) 0.45341(16) 0.50964(18) 0.0455(6) Uani 1 1 d . . . . .
H67A H 0.2666 0.4210 0.4564 0.068 Uiso 1 1 calc GR . . . .
H67B H 0.3064 0.5085 0.5150 0.068 Uiso 1 1 calc GR . . . .
H67C H 0.2068 0.4616 0.5113 0.068 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
Ga1 P1 2.3179(5) . ?
Ga1 P4 2.3328(5) . ?
Ga1 N3 1.9909(15) . ?
Ga1 N4 2.0137(15) . ?
Co1 P1 2.3514(5) . ?
Co1 P2 2.3098(5) . ?
Co1 P3 2.3117(5) . ?
Co1 P4 2.3961(5) . ?
Co1 N1 1.9183(15) . ?
Co1 N2 1.9481(14) . ?
K1 P3 3.7168(7) . ?
K1 P4 3.3430(6) . ?
K1 O1 2.8945(18) . ?
K1 O2 2.7502(16) . ?
K1 O3 2.858(2) . ?
K1 O4 2.6859(17) . ?
K1 C14 3.3151(18) . ?
K1 C15 3.192(2) . ?
P1 P2 2.1198(7) . ?
P2 P3 2.1755(7) . ?
P3 P4 2.1286(7) . ?
O1 C64 1.421(3) . ?
O1 C65 1.411(3) . ?
O2 C66 1.421(3) . ?
O2 C67 1.418(3) . ?
O3 C62 1.376(4) . ?
O3 C63 1.418(3) . ?
O4 C60 1.420(3) . ?
O4 C61 1.390(3) . ?
N1 C1 1.337(2) . ?
N1 C22 1.433(2) . ?
N2 C2 1.334(2) . ?
N2 C13 1.427(2) . ?
N3 C31 1.336(2) . ?
N3 C36 1.443(2) . ?
N4 C33 1.329(3) . ?
N4 C48 1.453(3) . ?
C1 C2 1.411(2) . ?
C1 C11 1.466(2) . ?
C2 C3 1.465(2) . ?
C3 C4 1.379(3) . ?
C3 C12 1.426(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.420(3) . ?
C7 C8 1.426(3) . ?
C7 C12 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C11 C12 1.422(3) . ?
C13 C14 1.404(2) . ?
C13 C18 1.404(2) . ?
C14 C15 1.396(3) . ?
C14 C19 1.505(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 C17 1.392(3) . ?
C16 C20 1.515(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(3) . ?
C18 C21 1.498(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.400(3) . ?
C22 C27 1.399(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.502(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 C26 1.390(3) . ?
C25 C29 1.509(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 C30 1.498(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.394(3) . ?
C31 C34 1.511(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(3) . ?
C33 C35 1.515(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.403(3) . ?
C36 C41 1.411(3) . ?
C37 C38 1.394(3) . ?
C37 C42 1.522(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(3) . ?
C41 C45 1.519(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.529(3) . ?
C42 C44 1.533(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.526(3) . ?
C45 C47 1.536(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.404(3) . ?
C48 C53 1.410(3) . ?
C49 C50 1.396(3) . ?
C49 C57 1.519(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.372(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(3) . ?
C53 C54 1.512(3) . ?
C54 H54 1.0000 . ?
C54 C55 1.543(3) . ?
C54 C56 1.530(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.533(3) . ?
C57 C59 1.520(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.479(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.498(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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 Ga1 P4 90.658(17) . . ?
N3 Ga1 P1 116.39(5) . . ?
N3 Ga1 P4 116.22(5) . . ?
N3 Ga1 N4 94.18(6) . . ?
N4 Ga1 P1 118.79(5) . . ?
N4 Ga1 P4 122.78(5) . . ?
P1 Co1 P4 88.312(17) . . ?
P2 Co1 P1 54.092(18) . . ?
P2 Co1 P3 56.165(19) . . ?
P2 Co1 P4 94.615(19) . . ?
P3 Co1 P1 93.022(19) . . ?
P3 Co1 P4 53.726(18) . . ?
N1 Co1 P1 89.55(5) . . ?
N1 Co1 P2 114.50(5) . . ?
N1 Co1 P3 164.37(5) . . ?
N1 Co1 P4 141.83(5) . . ?
N1 Co1 N2 83.16(6) . . ?
N2 Co1 P1 170.95(5) . . ?
N2 Co1 P2 124.62(5) . . ?
N2 Co1 P3 92.61(4) . . ?
N2 Co1 P4 100.73(4) . . ?
P4 K1 P3 34.583(11) . . ?
O1 K1 P3 106.58(4) . . ?
O1 K1 P4 81.57(4) . . ?
O1 K1 C14 132.96(5) . . ?
O1 K1 C15 143.08(5) . . ?
O2 K1 P3 129.54(4) . . ?
O2 K1 P4 96.41(4) . . ?
O2 K1 O1 60.41(5) . . ?
O2 K1 O3 83.29(5) . . ?
O2 K1 C14 84.41(5) . . ?
O2 K1 C15 83.43(5) . . ?
O3 K1 P3 147.06(4) . . ?
O3 K1 P4 172.03(6) . . ?
O3 K1 O1 91.42(6) . . ?
O3 K1 C14 116.00(6) . . ?
O3 K1 C15 91.46(6) . . ?
O4 K1 P3 87.90(4) . . ?
O4 K1 P4 120.21(4) . . ?
O4 K1 O1 114.20(6) . . ?
O4 K1 O2 142.57(5) . . ?
O4 K1 O3 59.35(5) . . ?
O4 K1 C14 112.66(5) . . ?
O4 K1 C15 98.74(6) . . ?
C14 K1 P3 71.18(3) . . ?
C14 K1 P4 71.83(3) . . ?
C15 K1 P3 90.15(4) . . ?
C15 K1 P4 96.43(4) . . ?
C15 K1 C14 24.69(5) . . ?
Ga1 P1 Co1 91.248(17) . . ?
P2 P1 Ga1 97.31(2) . . ?
P2 P1 Co1 61.954(19) . . ?
P1 P2 Co1 63.954(19) . . ?
P1 P2 P3 103.92(3) . . ?
P3 P2 Co1 61.960(19) . . ?
Co1 P3 K1 109.707(19) . . ?
P2 P3 Co1 61.875(19) . . ?
P2 P3 K1 169.77(2) . . ?
P4 P3 Co1 65.165(19) . . ?
P4 P3 K1 63.054(18) . . ?
P4 P3 P2 106.97(3) . . ?
Ga1 P4 Co1 89.773(17) . . ?
Ga1 P4 K1 142.38(2) . . ?
Co1 P4 K1 120.109(18) . . ?
P3 P4 Ga1 94.85(2) . . ?
P3 P4 Co1 61.109(18) . . ?
P3 P4 K1 82.36(2) . . ?
C64 O1 K1 114.14(16) . . ?
C65 O1 K1 101.85(13) . . ?
C65 O1 C64 110.3(2) . . ?
C66 O2 K1 118.62(13) . . ?
C67 O2 K1 128.36(15) . . ?
C67 O2 C66 110.49(18) . . ?
C62 O3 K1 108.45(18) . . ?
C62 O3 C63 112.1(3) . . ?
C63 O3 K1 114.9(2) . . ?
C60 O4 K1 119.09(14) . . ?
C61 O4 K1 122.66(14) . . ?
C61 O4 C60 113.05(19) . . ?
C1 N1 Co1 113.32(12) . . ?
C1 N1 C22 115.95(15) . . ?
C22 N1 Co1 130.64(12) . . ?
C2 N2 Co1 112.19(11) . . ?
C2 N2 C13 116.25(14) . . ?
C13 N2 Co1 131.56(11) . . ?
C31 N3 Ga1 122.53(13) . . ?
C31 N3 C36 118.63(15) . . ?
C36 N3 Ga1 118.80(11) . . ?
C33 N4 Ga1 121.73(14) . . ?
C33 N4 C48 120.11(16) . . ?
C48 N4 Ga1 118.15(12) . . ?
N1 C1 C2 115.39(15) . . ?
N1 C1 C11 135.72(17) . . ?
C2 C1 C11 108.89(15) . . ?
N2 C2 C1 115.86(15) . . ?
N2 C2 C3 135.11(16) . . ?
C1 C2 C3 109.00(15) . . ?
C4 C3 C2 136.28(18) . . ?
C4 C3 C12 118.73(17) . . ?
C12 C3 C2 104.94(15) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.97(19) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.9(2) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.28(18) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 127.30(19) . . ?
C12 C7 C6 116.5(2) . . ?
C12 C7 C8 116.2(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.96(19) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C10 122.9(2) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C1 136.83(18) . . ?
C10 C11 C12 118.13(17) . . ?
C12 C11 C1 105.04(16) . . ?
C7 C12 C3 123.60(19) . . ?
C7 C12 C11 124.31(19) . . ?
C11 C12 C3 112.08(16) . . ?
C14 C13 N2 119.66(15) . . ?
C14 C13 C18 120.49(16) . . ?
C18 C13 N2 119.78(16) . . ?
C13 C14 K1 99.97(11) . . ?
C13 C14 C19 121.02(16) . . ?
C15 C14 K1 72.70(11) . . ?
C15 C14 C13 118.35(17) . . ?
C15 C14 C19 120.58(17) . . ?
C19 C14 K1 99.02(11) . . ?
K1 C15 H15 92.2 . . ?
C14 C15 K1 82.61(11) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 K1 95.24(13) . . ?
C16 C15 C14 122.23(18) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 118.21(18) . . ?
C15 C16 C20 121.3(2) . . ?
C17 C16 C20 120.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.64(18) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C21 120.30(17) . . ?
C17 C18 C13 119.06(17) . . ?
C17 C18 C21 120.59(17) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
C23 C22 N1 119.74(17) . . ?
C27 C22 N1 119.37(16) . . ?
C27 C22 C23 120.89(17) . . ?
C22 C23 C28 120.41(18) . . ?
C24 C23 C22 118.22(19) . . ?
C24 C23 C28 121.37(19) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.15(19) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 118.11(18) . . ?
C24 C25 C29 121.4(2) . . ?
C26 C25 C29 120.5(2) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.84(19) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C30 120.00(16) . . ?
C26 C27 C22 118.77(18) . . ?
C26 C27 C30 121.22(18) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 123.31(18) . . ?
N3 C31 C34 119.91(17) . . ?
C32 C31 C34 116.75(17) . . ?
C31 C32 H32 115.5 . . ?
C31 C32 C33 128.97(18) . . ?
C33 C32 H32 115.5 . . ?
N4 C33 C32 124.02(17) . . ?
N4 C33 C35 120.67(19) . . ?
C32 C33 C35 115.26(18) . . ?
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 . . ?
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 . . ?
C37 C36 N3 121.18(16) . . ?
C37 C36 C41 121.09(17) . . ?
C41 C36 N3 117.72(16) . . ?
C36 C37 C42 122.56(17) . . ?
C38 C37 C36 118.30(18) . . ?
C38 C37 C42 119.12(18) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.3(2) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.63(19) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.5(2) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C45 122.03(17) . . ?
C40 C41 C36 118.08(18) . . ?
C40 C41 C45 119.80(18) . . ?
C37 C42 H42 108.2 . . ?
C37 C42 C43 110.17(17) . . ?
C37 C42 C44 112.5(2) . . ?
C43 C42 H42 108.2 . . ?
C43 C42 C44 109.43(19) . . ?
C44 C42 H42 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 . . ?
C41 C45 H45 107.7 . . ?
C41 C45 C46 113.03(18) . . ?
C41 C45 C47 110.19(18) . . ?
C46 C45 H45 107.7 . . ?
C46 C45 C47 110.35(17) . . ?
C47 C45 H45 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 N4 118.85(18) . . ?
C49 C48 C53 121.40(19) . . ?
C53 C48 N4 119.72(19) . . ?
C48 C49 C57 121.8(2) . . ?
C50 C49 C48 118.3(2) . . ?
C50 C49 C57 119.9(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(2) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(2) . . ?
C53 C52 H52 119.3 . . ?
C48 C53 C54 123.5(2) . . ?
C52 C53 C48 117.8(2) . . ?
C52 C53 C54 118.7(2) . . ?
C53 C54 H54 108.2 . . ?
C53 C54 C55 111.3(2) . . ?
C53 C54 C56 112.0(2) . . ?
C55 C54 H54 108.2 . . ?
C56 C54 H54 108.2 . . ?
C56 C54 C55 108.71(19) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C57 H57 106.8 . . ?
C49 C57 C58 111.64(19) . . ?
C49 C57 C59 113.9(2) . . ?
C58 C57 H57 106.8 . . ?
C59 C57 H57 106.8 . . ?
C59 C57 C58 110.3(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O4 C60 H60A 109.5 . . ?
O4 C60 H60B 109.5 . . ?
O4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O4 C61 H61A 109.6 . . ?
O4 C61 H61B 109.6 . . ?
O4 C61 C62 110.3(2) . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 H61A 109.6 . . ?
C62 C61 H61B 109.6 . . ?
O3 C62 C61 111.6(3) . . ?
O3 C62 H62A 109.3 . . ?
O3 C62 H62B 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
O3 C63 H63A 109.5 . . ?
O3 C63 H63B 109.5 . . ?
O3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O1 C64 H64A 109.5 . . ?
O1 C64 H64B 109.5 . . ?
O1 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O1 C65 H65A 109.7 . . ?
O1 C65 H65B 109.7 . . ?
O1 C65 C66 110.0(2) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
O2 C66 C65 109.86(19) . . ?
O2 C66 H66A 109.7 . . ?
O2 C66 H66B 109.7 . . ?
C65 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
O2 C67 H67A 109.5 . . ?
O2 C67 H67B 109.5 . . ?
O2 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
Ga1 N3 C31 C32 10.2(3) . . . . ?
Ga1 N3 C31 C34 -171.92(14) . . . . ?
Ga1 N3 C36 C37 97.46(18) . . . . ?
Ga1 N3 C36 C41 -83.32(18) . . . . ?
Ga1 N4 C33 C32 -4.5(3) . . . . ?
Ga1 N4 C33 C35 178.19(16) . . . . ?
Ga1 N4 C48 C49 77.0(2) . . . . ?
Ga1 N4 C48 C53 -101.20(18) . . . . ?
Co1 N1 C1 C2 1.6(2) . . . . ?
Co1 N1 C1 C11 -177.78(17) . . . . ?
Co1 N1 C22 C23 90.2(2) . . . . ?
Co1 N1 C22 C27 -90.7(2) . . . . ?
Co1 N2 C2 C1 -2.62(19) . . . . ?
Co1 N2 C2 C3 175.02(17) . . . . ?
Co1 N2 C13 C14 94.96(19) . . . . ?
Co1 N2 C13 C18 -87.79(19) . . . . ?
K1 O1 C65 C66 67.79(19) . . . . ?
K1 O2 C66 C65 22.0(3) . . . . ?
K1 O3 C62 C61 -57.1(4) . . . . ?
K1 O4 C61 C62 -24.2(4) . . . . ?
K1 C14 C15 C16 -91.55(19) . . . . ?
K1 C15 C16 C17 -85.90(19) . . . . ?
K1 C15 C16 C20 95.8(2) . . . . ?
O1 C65 C66 O2 -64.5(3) . . . . ?
O4 C61 C62 O3 55.8(4) . . . . ?
N1 C1 C2 N2 0.7(2) . . . . ?
N1 C1 C2 C3 -177.54(15) . . . . ?
N1 C1 C11 C10 -2.8(4) . . . . ?
N1 C1 C11 C12 177.2(2) . . . . ?
N1 C22 C23 C24 -179.26(18) . . . . ?
N1 C22 C23 C28 0.2(3) . . . . ?
N1 C22 C27 C26 179.39(16) . . . . ?
N1 C22 C27 C30 0.0(3) . . . . ?
N2 C2 C3 C4 -1.3(4) . . . . ?
N2 C2 C3 C12 -178.70(19) . . . . ?
N2 C13 C14 K1 -106.26(14) . . . . ?
N2 C13 C14 C15 178.11(16) . . . . ?
N2 C13 C14 C19 0.7(3) . . . . ?
N2 C13 C18 C17 -178.85(16) . . . . ?
N2 C13 C18 C21 -1.6(3) . . . . ?
N3 C31 C32 C33 12.5(3) . . . . ?
N3 C36 C37 C38 174.65(17) . . . . ?
N3 C36 C37 C42 -7.0(3) . . . . ?
N3 C36 C41 C40 -176.15(17) . . . . ?
N3 C36 C41 C45 0.5(3) . . . . ?
N4 C48 C49 C50 -177.21(18) . . . . ?
N4 C48 C49 C57 3.7(3) . . . . ?
N4 C48 C53 C52 176.66(17) . . . . ?
N4 C48 C53 C54 -5.5(3) . . . . ?
C1 N1 C22 C23 -86.2(2) . . . . ?
C1 N1 C22 C27 92.9(2) . . . . ?
C1 C2 C3 C4 176.4(2) . . . . ?
C1 C2 C3 C12 -0.95(19) . . . . ?
C1 C11 C12 C3 1.7(2) . . . . ?
C1 C11 C12 C7 -177.91(18) . . . . ?
C2 N2 C13 C14 -83.8(2) . . . . ?
C2 N2 C13 C18 93.5(2) . . . . ?
C2 C1 C11 C10 177.7(2) . . . . ?
C2 C1 C11 C12 -2.28(19) . . . . ?
C2 C3 C4 C5 -176.5(2) . . . . ?
C2 C3 C12 C7 179.10(18) . . . . ?
C2 C3 C12 C11 -0.5(2) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C3 C12 C7 1.2(3) . . . . ?
C4 C3 C12 C11 -178.45(17) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 -179.1(2) . . . . ?
C5 C6 C7 C12 1.1(3) . . . . ?
C6 C7 C8 C9 -179.1(2) . . . . ?
C6 C7 C12 C3 -2.0(3) . . . . ?
C6 C7 C12 C11 177.57(18) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C7 C12 C3 178.20(18) . . . . ?
C8 C7 C12 C11 -2.2(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C1 179.6(2) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C3 -178.29(17) . . . . ?
C10 C11 C12 C7 2.1(3) . . . . ?
C11 C1 C2 N2 -179.73(15) . . . . ?
C11 C1 C2 C3 2.0(2) . . . . ?
C12 C3 C4 C5 0.6(3) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
C13 N2 C2 C1 176.35(15) . . . . ?
C13 N2 C2 C3 -6.0(3) . . . . ?
C13 C14 C15 K1 92.18(15) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
C14 C13 C18 C21 175.63(17) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C14 C15 C16 C20 -179.6(2) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C13 0.9(3) . . . . ?
C16 C17 C18 C21 -176.36(19) . . . . ?
C18 C13 C14 K1 76.51(16) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C18 C13 C14 C19 -176.54(17) . . . . ?
C19 C14 C15 K1 -90.38(16) . . . . ?
C19 C14 C15 C16 178.07(19) . . . . ?
C20 C16 C17 C18 178.9(2) . . . . ?
C22 N1 C1 C2 178.67(15) . . . . ?
C22 N1 C1 C11 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C22 C27 C26 -1.5(3) . . . . ?
C23 C22 C27 C30 179.11(18) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C23 C24 C25 C29 178.2(2) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 C22 0.2(3) . . . . ?
C25 C26 C27 C30 179.62(19) . . . . ?
C27 C22 C23 C24 1.6(3) . . . . ?
C27 C22 C23 C28 -178.90(19) . . . . ?
C28 C23 C24 C25 -180.0(2) . . . . ?
C29 C25 C26 C27 -178.1(2) . . . . ?
C31 N3 C36 C37 -84.7(2) . . . . ?
C31 N3 C36 C41 94.5(2) . . . . ?
C31 C32 C33 N4 -15.7(3) . . . . ?
C31 C32 C33 C35 161.8(2) . . . . ?
C33 N4 C48 C49 -103.7(2) . . . . ?
C33 N4 C48 C53 78.2(2) . . . . ?
C34 C31 C32 C33 -165.4(2) . . . . ?
C36 N3 C31 C32 -167.56(18) . . . . ?
C36 N3 C31 C34 10.3(3) . . . . ?
C36 C37 C38 C39 2.3(3) . . . . ?
C36 C37 C42 C43 -113.3(2) . . . . ?
C36 C37 C42 C44 124.3(2) . . . . ?
C36 C41 C45 C46 137.16(19) . . . . ?
C36 C41 C45 C47 -98.9(2) . . . . ?
C37 C36 C41 C40 3.1(3) . . . . ?
C37 C36 C41 C45 179.70(17) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C38 C37 C42 C43 65.1(2) . . . . ?
C38 C37 C42 C44 -57.3(3) . . . . ?
C38 C39 C40 C41 -2.9(3) . . . . ?
C39 C40 C41 C36 0.7(3) . . . . ?
C39 C40 C41 C45 -176.0(2) . . . . ?
C40 C41 C45 C46 -46.3(3) . . . . ?
C40 C41 C45 C47 77.7(2) . . . . ?
C41 C36 C37 C38 -4.5(3) . . . . ?
C41 C36 C37 C42 173.84(17) . . . . ?
C42 C37 C38 C39 -176.1(2) . . . . ?
C48 N4 C33 C32 176.17(19) . . . . ?
C48 N4 C33 C35 -1.2(3) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C48 C49 C57 C58 81.6(3) . . . . ?
C48 C49 C57 C59 -152.6(2) . . . . ?
C48 C53 C54 C55 -120.0(2) . . . . ?
C48 C53 C54 C56 118.0(2) . . . . ?
C49 C48 C53 C52 -1.5(3) . . . . ?
C49 C48 C53 C54 176.38(18) . . . . ?
C49 C50 C51 C52 -1.0(3) . . . . ?
C50 C49 C57 C58 -97.5(3) . . . . ?
C50 C49 C57 C59 28.3(3) . . . . ?
C50 C51 C52 C53 0.4(3) . . . . ?
C51 C52 C53 C48 0.8(3) . . . . ?
C51 C52 C53 C54 -177.2(2) . . . . ?
C52 C53 C54 C55 57.8(3) . . . . ?
C52 C53 C54 C56 -64.1(3) . . . . ?
C53 C48 C49 C50 0.9(3) . . . . ?
C53 C48 C49 C57 -178.20(18) . . . . ?
C57 C49 C50 C51 179.5(2) . . . . ?
C60 O4 C61 C62 -178.4(3) . . . . ?
C63 O3 C62 C61 175.0(3) . . . . ?
C64 O1 C65 C66 -170.7(2) . . . . ?
C67 O2 C66 C65 -174.6(2) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 839 93 ' '

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-9 -2 4 0.0641 -8.9994 -2.0036 4.0028 0.1929 0.9427 0.0364
-6 -4 -6 0.0805 -6.0035 -4.0059 -5.9932 0.9994 0.4193 -0.0861
-1 -3 -9 0.0805 -1.0042 -3.0042 -8.9942 0.9658 -0.1267 -0.1051
9 2 -5 0.0754 8.9989 2.0033 -5.0021 -0.1035 -0.9752 -0.0226
-7 0 9 0.0541 -6.9968 -0.0005 8.9987 -0.4325 0.8823 0.0811
3 1 9 0.0777 3.0042 1.0035 8.9921 -1.0003 0.0130 -0.1260
-3 10 -4 0.1189 -3.0007 10.0047 -3.9915 0.1580 -0.1511 1.0057
7 -8 0 0.1379 6.9997 -8.0028 -0.0078 -0.0850 -0.3706 -0.8953
8 3 2 0.0967 8.0019 3.0051 1.9941 -0.7122 -0.6906 -0.0036

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_[MesBIAN)Co(P5)(iPr)2Ga(Dippnacnac)]_multicrystal2
_database_code_depnum_ccdc_archive 'CCDC 1861835'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-05-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H83 Co Ga N4 P5, C3 H7'
_chemical_formula_sum            'C68 H90 Co Ga N4 P5'
_chemical_formula_weight         1246.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69  O1 H87 N2 P5 Co1 Ga1'
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'
Ga Ga -1.2846 0.7763 '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                   12.0763(7)
_cell_length_b                   12.7169(7)
_cell_length_c                   21.8615(9)
_cell_angle_alpha                99.614(4)
_cell_angle_beta                 94.655(4)
_cell_angle_gamma                102.639(4)
_cell_volume                     3205.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6277
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.7510
_cell_measurement_theta_min      12.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1318
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 -1 0.1047
4 -4 -11 0.1203
1 -8 3 0.2527
8 -1 1 0.1010
1 1 13 0.0365
-7 0 5 0.0928
0 -8 2 0.2530
5 4 -5 0.0835
-1 -4 -11 0.1147
0 5 -12 0.0794
4 -8 4 0.2303
4 1 -12 0.0859
5 -3 -11 0.1120
-2 -2 -11 0.1203
1 -4 -12 0.0995
-2 6 -10 0.0914
1 5 -12 0.0749
1 8 -2 0.0437

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.155
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
-7.8059 -0.1297 -1.3946 -0.1566 -1.0041 -0.2622
3.8200 -3.5229 -10.7174 -0.8211 0.4384 -0.3324
1.3193 -8.2810 3.2084 0.0575 0.1915 -0.9859
7.7596 -0.5549 1.2468 0.1307 0.9980 0.1754
0.8353 0.8163 13.3145 0.9801 0.1715 0.1444
-6.9010 0.2412 5.1737 0.3296 -0.8565 -0.1796
0.3865 -7.8849 2.1256 -0.0180 0.0666 -0.9671
5.2250 3.6522 -5.3396 -0.2674 0.6382 0.6117
-1.0576 -3.5132 -11.2369 -0.8917 -0.1873 -0.4846
-0.4186 5.3446 -11.9841 -0.7462 -0.1170 0.6375
4.2477 -8.1417 4.0834 0.1435 0.5698 -0.8758
4.1812 1.2276 -12.3515 -0.8316 0.4724 0.2684
4.8409 -2.9129 -10.7473 -0.8028 0.5682 -0.2246
-1.9396 -2.0696 -10.7635 -0.8320 -0.2990 -0.3318
0.8916 -3.6623 -11.5924 -0.9071 0.0601 -0.4426
-2.3632 5.8565 -10.2202 -0.6216 -0.3572 0.6426
1.4843 4.5110 -12.4874 -0.7877 0.1244 0.5927
0.5881 7.8104 -2.3033 0.0103 0.0571 0.9881

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18878
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.940
_diffrn_reflns_theta_min         3.628
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  25.00   0.50   10.00    --  -44.94  57.00-180.00  182
  2  ω     15.00 116.00   0.50   10.00    --   44.94  77.00  30.00  202
  3  ω    -20.00  75.00   0.50   10.00    --   44.94 -99.00 -60.00  190
  4  ω     61.00 129.00   0.50   40.00    --  104.50 -45.00-180.00  136
  5  ω     34.00 135.00   0.50   40.00    --  104.50 -15.00   0.00  202
  6  ω     29.00 109.00   0.50   40.00    --  104.50 -94.00-120.00  160
  7  ω     38.00 114.00   0.50   40.00    --  104.50 -45.00  90.00  152
  8  ω     40.00 131.00   0.50   40.00    --  104.50 -61.00 -60.00  182
  9  ω     45.00 121.00   0.50   40.00    --  104.50-125.00 150.00  152
 10  ω     66.00 168.00   0.50   40.00    --  104.50  15.00  30.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0068680000
_diffrn_orient_matrix_UB_12      0.0219870000
_diffrn_orient_matrix_UB_13      0.0718353000
_diffrn_orient_matrix_UB_21      0.1277691000
_diffrn_orient_matrix_UB_22      -0.0008631000
_diffrn_orient_matrix_UB_23      0.0049167000
_diffrn_orient_matrix_UB_31      0.0313031000
_diffrn_orient_matrix_UB_32      0.1245257000
_diffrn_orient_matrix_UB_33      0.0012439000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10368
_reflns_number_total             11950
_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 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         11950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.040
_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)+(0.1402P)²+0.6385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2019
_refine_special_details          
'Compound 4 crystallized as multicrystal in the triclinic space group P1\= . Three unit cells were identified. For each unit cell a separate data reduction was performed.'
_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 Ternary CH refined with riding coordinates:
 C00Q(H00Q), C01F(H01L), C3(H3), C01O(H01), C4(H4), C01X(H7AA)
2.b Secondary CH2 refined with riding coordinates:
 C023(H02P,H02Q), C027(H02U,H02V)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00P(H00P), C00T(H00T), C00W(H00W), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C014(H014), C015(H015), C01A(H01G), C01E(H01K),
 C01G(H01M), C01I(H01Q), C01M(H01Z), C01P(H0AA), C01U(H5AA)
2.d Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C016(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01B(H01H,
 H01I,H01J), C01H(H01N,H01O,H01P), C01J(H01R,H01S,H01T), C01K(H01U,H01V,H01W),
 C01L(H01X,H01Y,H), C01Q(H1AA,HA,HB), C01R(H2AA,HC,HD), C01S(H3AA,HE,HF),
 C01T(H4AA,HG,HH), C01V(H6AA,HI,HJ), C01Y(H8AA,HK,HL), C01Z(H9AA,HM,HN),
 C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C024(H02J,
 H02K,H02L), C025(H02M,H02N,H02O), C026(H02R,H02S,H02T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ga1 Ga 0.32938(3) 0.90412(3) 0.77305(2) 0.01904(14) Uani 1 1 d . . . . .
Co1 Co 0.15241(5) 0.64404(4) 0.70295(3) 0.02002(16) Uani 1 1 d . . . . .
P1 P 0.23706(8) 0.81088(7) 0.67488(4) 0.0236(2) Uani 1 1 d . . . . .
P4 P 0.25302(7) 0.72938(7) 0.80179(4) 0.0221(2) Uani 1 1 d . . . . .
P3 P 0.07436(8) 0.73026(7) 0.78415(5) 0.0266(2) Uani 1 1 d . . . . .
P2 P 0.06724(8) 0.79106(8) 0.69778(5) 0.0282(2) Uani 1 1 d . . . . .
P5 P 0.23383(8) 0.67630(8) 0.89377(5) 0.0284(2) Uani 1 1 d . . . . .
N2 N 0.4972(2) 0.9592(2) 0.78436(14) 0.0218(6) Uani 1 1 d . . . . .
N4 N 0.0375(2) 0.5050(2) 0.69366(14) 0.0215(6) Uani 1 1 d . . . . .
N1 N 0.2940(2) 1.0456(2) 0.80948(14) 0.0204(6) Uani 1 1 d . . . . .
N3 N 0.2115(2) 0.5644(2) 0.63572(13) 0.0199(6) Uani 1 1 d . . . . .
C00C C 0.1501(3) 0.3725(3) 0.56463(17) 0.0222(7) Uani 1 1 d . . . . .
C1 C 0.1506(3) 0.4612(3) 0.61671(16) 0.0203(6) Uani 1 1 d . . . . .
C00E C 0.5897(3) 0.9330(3) 0.68851(19) 0.0270(7) Uani 1 1 d . . . . .
C00F C 0.4087(3) 0.6064(3) 0.60873(17) 0.0230(7) Uani 1 1 d . . . . .
C00G C -0.0644(3) 0.4764(3) 0.72334(17) 0.0237(7) Uani 1 1 d . . . . .
C00H C 0.2511(3) 0.6323(3) 0.54009(17) 0.0237(7) Uani 1 1 d . . . . .
C00I C 0.3272(3) 0.6640(3) 0.49878(19) 0.0283(8) Uani 1 1 d . . . . .
H00I H 0.3005 0.6852 0.4627 0.034 Uiso 1 1 calc R . . . .
C00J C 0.5713(3) 0.9060(3) 0.74715(18) 0.0244(7) Uani 1 1 d . . . . .
C00K C 0.2922(3) 0.6025(3) 0.59470(16) 0.0195(6) Uani 1 1 d . . . . .
C00L C -0.0077(3) 0.3166(3) 0.61920(17) 0.0221(7) Uani 1 1 d . . . . .
C00M C 0.3742(3) 1.1279(3) 0.84328(17) 0.0241(7) Uani 1 1 d . . . . .
C2 C 0.0553(3) 0.4285(3) 0.64917(16) 0.0201(6) Uani 1 1 d . . . . .
C00O C 0.1835(3) 1.0647(3) 0.78871(17) 0.0226(7) Uani 1 1 d . . . . .
C00P C -0.1076(3) 0.2459(3) 0.62546(18) 0.0268(7) Uani 1 1 d . . . . .
H00P H -0.1503 0.2631 0.6576 0.032 Uiso 1 1 calc R . . . .
C00Q C 0.5993(3) 0.7955(3) 0.83240(19) 0.0286(8) Uani 1 1 d . . . . .
H00Q H 0.5164 0.7852 0.8320 0.034 Uiso 1 1 calc R . . . .
C00R C -0.0612(3) 0.4267(3) 0.77533(19) 0.0290(8) Uani 1 1 d . . . . .
C00S C 0.5480(3) 1.0550(3) 0.82127(17) 0.0231(7) Uani 1 1 d . . . . .
C00T C 0.7195(3) 0.8077(3) 0.7427(2) 0.0311(8) Uani 1 1 d . . . . .
H00T H 0.7620 0.7642 0.7595 0.037 Uiso 1 1 calc R . . . .
C00U C 0.1722(3) 1.1058(3) 0.7332(2) 0.0302(8) Uani 1 1 d . . . . .
C00V C 0.0183(3) 0.1893(3) 0.52464(18) 0.0270(8) Uani 1 1 d . . . . .
C00W C 0.2116(3) 0.3579(3) 0.51475(17) 0.0267(7) Uani 1 1 d . . . . .
H00W H 0.2741 0.4123 0.5103 0.032 Uiso 1 1 calc R . . . .
C00X C 0.6307(3) 0.8371(3) 0.77391(18) 0.0258(7) Uani 1 1 d . . . . .
C00Y C 0.1268(3) 0.6301(3) 0.52567(19) 0.0297(8) Uani 1 1 d . . . . .
H00A H 0.1168 0.6651 0.4907 0.045 Uiso 1 1 calc GR . . . .
H00B H 0.1011 0.6684 0.5614 0.045 Uiso 1 1 calc GR . . . .
H00C H 0.0831 0.5554 0.5157 0.045 Uiso 1 1 calc GR . . . .
C00Z C 0.1776(4) 0.2583(3) 0.47031(19) 0.0332(8) Uani 1 1 d . . . . .
H00Z H 0.2207 0.2479 0.4374 0.040 Uiso 1 1 calc R . . . .
C010 C -0.0846(4) 0.1174(3) 0.5329(2) 0.0325(8) Uani 1 1 d . . . . .
H010 H -0.1118 0.0508 0.5052 0.039 Uiso 1 1 calc R . . . .
C011 C 0.0544(3) 0.2868(3) 0.56850(17) 0.0220(7) Uani 1 1 d . . . . .
C012 C 0.0847(4) 0.1770(3) 0.47353(19) 0.0320(8) Uani 1 1 d . . . . .
H012 H 0.0645 0.1138 0.4427 0.038 Uiso 1 1 calc R . . . .
C013 C 0.4894(3) 1.1255(3) 0.85422(17) 0.0234(7) Uani 1 1 d . . . . .
H013 H 0.5325 1.1773 0.8876 0.028 Uiso 1 1 calc R . . . .
C014 C -0.1443(3) 0.1455(3) 0.5814(2) 0.0331(9) Uani 1 1 d . . . . .
H014 H -0.2116 0.0968 0.5858 0.040 Uiso 1 1 calc R . . . .
C015 C -0.2652(3) 0.4649(3) 0.7255(2) 0.0347(9) Uani 1 1 d . . . . .
H015 H -0.3334 0.4777 0.7090 0.042 Uiso 1 1 calc R . . . .
C016 C 0.6764(3) 1.0977(3) 0.82571(19) 0.0293(8) Uani 1 1 d . . . . .
H01A H 0.7135 1.0404 0.8324 0.044 Uiso 1 1 calc GR . . . .
H01B H 0.7013 1.1587 0.8600 0.044 Uiso 1 1 calc GR . . . .
H01C H 0.6956 1.1210 0.7875 0.044 Uiso 1 1 calc GR . . . .
C017 C 0.4428(4) 0.6653(3) 0.5098(2) 0.0310(8) Uani 1 1 d . . . . .
C018 C 0.0920(3) 1.0415(3) 0.82372(19) 0.0281(8) Uani 1 1 d . . . . .
C019 C 0.0476(4) 0.4032(3) 0.8014(2) 0.0353(9) Uani 1 1 d . . . . .
H01D H 0.0741 0.3561 0.7697 0.053 Uiso 1 1 calc GR . . . .
H01E H 0.0339 0.3676 0.8364 0.053 Uiso 1 1 calc GR . . . .
H01F H 0.1045 0.4708 0.8147 0.053 Uiso 1 1 calc GR . . . .
C01A C 0.6785(3) 0.8987(3) 0.65928(19) 0.0305(8) Uani 1 1 d . . . . .
H01G H 0.6922 0.9147 0.6202 0.037 Uiso 1 1 calc R . . . .
C01B C 0.4520(3) 0.5782(4) 0.6687(2) 0.0338(8) Uani 1 1 d . . . . .
H01H H 0.4207 0.6149 0.7027 0.051 Uiso 1 1 calc GR . . . .
H01I H 0.5339 0.6014 0.6754 0.051 Uiso 1 1 calc GR . . . .
H01J H 0.4290 0.5003 0.6663 0.051 Uiso 1 1 calc GR . . . .
C01C C -0.2645(4) 0.4168(3) 0.7773(2) 0.0388(10) Uani 1 1 d . . . . .
C01D C -0.1663(3) 0.4954(3) 0.6966(2) 0.0284(8) Uani 1 1 d . . . . .
C01E C -0.1625(4) 0.3972(3) 0.8017(2) 0.0355(9) Uani 1 1 d . . . . .
H01K H -0.1617 0.3636 0.8364 0.043 Uiso 1 1 calc R . . . .
C01F C 0.5189(3) 0.9984(3) 0.65654(18) 0.0284(8) Uani 1 1 d . . . . .
H01L H 0.4456 0.9885 0.6737 0.034 Uiso 1 1 calc R . . . .
C01G C -0.0133(4) 1.0579(4) 0.8011(2) 0.0377(9) Uani 1 1 d . . . . .
H01M H -0.0753 1.0433 0.8235 0.045 Uiso 1 1 calc R . . . .
C01H C -0.1715(3) 0.5441(3) 0.6388(2) 0.0340(9) Uani 1 1 d . . . . .
H01N H -0.1238 0.6172 0.6472 0.051 Uiso 1 1 calc GR . . . .
H01O H -0.2490 0.5464 0.6266 0.051 Uiso 1 1 calc GR . . . .
H01P H -0.1451 0.4999 0.6057 0.051 Uiso 1 1 calc GR . . . .
C01I C 0.4824(3) 0.6373(3) 0.5647(2) 0.0309(8) Uani 1 1 d . . . . .
H01Q H 0.5596 0.6390 0.5727 0.037 Uiso 1 1 calc R . . . .
C01J C 0.3464(4) 1.2352(3) 0.8688(2) 0.0347(9) Uani 1 1 d . . . . .
H01R H 0.3830 1.2908 0.8473 0.052 Uiso 1 1 calc GR . . . .
H01S H 0.3733 1.2563 0.9126 0.052 Uiso 1 1 calc GR . . . .
H01T H 0.2651 1.2272 0.8627 0.052 Uiso 1 1 calc GR . . . .
C01K C 0.2414(4) 1.0843(4) 0.6263(2) 0.0392(10) Uani 1 1 d . . . . .
H01U H 0.2206 1.0060 0.6228 0.059 Uiso 1 1 calc GR . . . .
H01V H 0.3068 1.1041 0.6048 0.059 Uiso 1 1 calc GR . . . .
H01W H 0.1786 1.1083 0.6080 0.059 Uiso 1 1 calc GR . . . .
C01L C 0.4920(4) 0.9567(4) 0.5860(2) 0.0429(10) Uani 1 1 d . . . . .
H01X H 0.5617 0.9680 0.5671 0.064 Uiso 1 1 calc GR . . . .
H01Y H 0.4418 0.9961 0.5687 0.064 Uiso 1 1 calc GR . . . .
H H 0.4557 0.8798 0.5778 0.064 Uiso 1 1 calc GR . . . .
C01M C 0.7456(3) 0.8414(4) 0.6879(2) 0.0356(9) Uani 1 1 d . . . . .
H01Z H 0.8087 0.8256 0.6700 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3707(4) 0.6330(4) 0.9077(2) 0.0367(9) Uani 1 1 d . . . . .
H3 H 0.4341 0.6900 0.8999 0.044 Uiso 1 1 calc R . . . .
C01O C 0.2705(4) 1.1393(4) 0.6956(2) 0.0341(9) Uani 1 1 d . . . . .
H01 H 0.3371 1.1168 0.7130 0.041 Uiso 1 1 calc R . . . .
C01P C -0.0265(4) 1.0957(4) 0.7457(3) 0.0424(10) Uani 1 1 d . . . . .
H0AA H -0.0975 1.1047 0.7309 0.051 Uiso 1 1 calc R . . . .
C01Q C 0.3026(4) 1.2648(4) 0.7007(3) 0.0447(10) Uani 1 1 d . . . . .
H1AA H 0.2387 1.2882 0.6831 0.067 Uiso 1 1 calc GR . . . .
HA H 0.3667 1.2848 0.6783 0.067 Uiso 1 1 calc GR . . . .
HB H 0.3223 1.2998 0.7439 0.067 Uiso 1 1 calc GR . . . .
C01R C 0.3633(4) 0.5270(4) 0.8611(3) 0.0430(10) Uani 1 1 d . . . . .
H2AA H 0.2973 0.4726 0.8659 0.064 Uiso 1 1 calc GR . . . .
HC H 0.4309 0.5007 0.8688 0.064 Uiso 1 1 calc GR . . . .
HD H 0.3570 0.5410 0.8193 0.064 Uiso 1 1 calc GR . . . .
C01S C 0.6271(4) 0.6829(4) 0.8336(2) 0.0387(9) Uani 1 1 d . . . . .
H3AA H 0.5940 0.6333 0.7952 0.058 Uiso 1 1 calc GR . . . .
HE H 0.5961 0.6539 0.8681 0.058 Uiso 1 1 calc GR . . . .
HF H 0.7085 0.6916 0.8384 0.058 Uiso 1 1 calc GR . . . .
C01T C 0.5739(4) 1.1217(4) 0.6708(2) 0.0410(10) Uani 1 1 d . . . . .
H4AA H 0.5744 1.1500 0.7144 0.061 Uiso 1 1 calc GR . . . .
HG H 0.5309 1.1586 0.6463 0.061 Uiso 1 1 calc GR . . . .
HH H 0.6510 1.1340 0.6606 0.061 Uiso 1 1 calc GR . . . .
C01U C 0.0647(4) 1.1198(4) 0.7125(2) 0.0412(10) Uani 1 1 d . . . . .
H5AA H 0.0547 1.1460 0.6757 0.049 Uiso 1 1 calc R . . . .
C01V C 0.5213(4) 0.6978(5) 0.4622(3) 0.0487(12) Uani 1 1 d . . . . .
H6AA H 0.5470 0.6352 0.4431 0.073 Uiso 1 1 calc GR . . . .
HI H 0.5860 0.7547 0.4825 0.073 Uiso 1 1 calc GR . . . .
HJ H 0.4807 0.7241 0.4306 0.073 Uiso 1 1 calc GR . . . .
C4 C 0.2570(4) 0.8138(4) 0.9466(2) 0.0377(9) Uani 1 1 d . . . . .
H4 H 0.2064 0.8525 0.9269 0.045 Uiso 1 1 calc R . . . .
C01X C 0.1027(4) 0.9949(5) 0.8828(2) 0.0457(11) Uani 1 1 d . . . . .
H7AA H 0.1535 0.9449 0.8752 0.055 Uiso 1 1 calc R . . . .
C01Y C -0.0064(5) 0.9261(4) 0.8973(3) 0.0488(12) Uani 1 1 d . . . . .
H8AA H -0.0594 0.9713 0.9060 0.073 Uiso 1 1 calc GR . . . .
HK H 0.0095 0.8946 0.9330 0.073 Uiso 1 1 calc GR . . . .
HL H -0.0388 0.8686 0.8620 0.073 Uiso 1 1 calc GR . . . .
C01Z C -0.3722(5) 0.3868(4) 0.8078(3) 0.0548(15) Uani 1 1 d . . . . .
H9AA H -0.4239 0.4303 0.7972 0.082 Uiso 1 1 calc GR . . . .
HM H -0.3530 0.4005 0.8524 0.082 Uiso 1 1 calc GR . . . .
HN H -0.4079 0.3104 0.7933 0.082 Uiso 1 1 calc GR . . . .
C020 C 0.6556(4) 0.8720(4) 0.8937(2) 0.0403(10) Uani 1 1 d . . . . .
H02A H 0.7371 0.8886 0.8941 0.060 Uiso 1 1 calc GR . . . .
H02B H 0.6354 0.8368 0.9281 0.060 Uiso 1 1 calc GR . . . .
H02C H 0.6296 0.9387 0.8974 0.060 Uiso 1 1 calc GR . . . .
C021 C 0.3923(5) 0.6159(5) 0.9755(3) 0.0590(14) Uani 1 1 d . . . . .
H02D H 0.4098 0.6856 1.0036 0.089 Uiso 1 1 calc GR . . . .
H02E H 0.4555 0.5818 0.9793 0.089 Uiso 1 1 calc GR . . . .
H02F H 0.3251 0.5695 0.9859 0.089 Uiso 1 1 calc GR . . . .
C022 C 0.3754(4) 0.8891(4) 0.9554(2) 0.0457(11) Uani 1 1 d . . . . .
H02G H 0.4272 0.8606 0.9800 0.069 Uiso 1 1 calc GR . . . .
H02H H 0.3729 0.9610 0.9763 0.069 Uiso 1 1 calc GR . . . .
H02I H 0.4013 0.8935 0.9153 0.069 Uiso 1 1 calc GR . . . .
C023 C 0.9572(6) 0.5152(6) 0.9773(3) 0.0637(16) Uani 1 1 d . . . . .
H02P H 0.9972 0.5425 0.9443 0.076 Uiso 1 1 calc R . . . .
H02Q H 0.9000 0.4491 0.9582 0.076 Uiso 1 1 calc R . . . .
C024 C 0.1575(6) 1.0750(6) 0.9393(3) 0.0638(15) Uani 1 1 d . . . . .
H02J H 0.2354 1.1060 0.9343 0.096 Uiso 1 1 calc GR . . . .
H02K H 0.1558 1.0392 0.9747 0.096 Uiso 1 1 calc GR . . . .
H02L H 0.1171 1.1324 0.9460 0.096 Uiso 1 1 calc GR . . . .
C025 C 0.2127(6) 0.7987(5) 1.0095(3) 0.0579(14) Uani 1 1 d . . . . .
H02M H 0.1371 0.7517 1.0020 0.087 Uiso 1 1 calc GR . . . .
H02N H 0.2106 0.8689 1.0332 0.087 Uiso 1 1 calc GR . . . .
H02O H 0.2628 0.7662 1.0327 0.087 Uiso 1 1 calc GR . . . .
C026 C 0.8153(8) 0.6287(7) 0.9582(4) 0.088(2) Uani 1 1 d . . . . .
H02R H 0.8574 0.6628 0.9285 0.131 Uiso 1 1 calc GR . . . .
H02S H 0.7760 0.6788 0.9798 0.131 Uiso 1 1 calc GR . . . .
H02T H 0.7606 0.5635 0.9368 0.131 Uiso 1 1 calc GR . . . .
C027 C 0.8977(6) 0.5983(6) 1.0053(3) 0.0716(18) Uani 1 1 d . . . . .
H02U H 0.9545 0.6642 1.0253 0.086 Uiso 1 1 calc R . . . .
H02V H 0.8555 0.5705 1.0374 0.086 Uiso 1 1 calc 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
Ga1 P1 2.3320(9) . ?
Ga1 P4 2.4180(10) . ?
Ga1 N2 1.974(3) . ?
Ga1 N1 1.992(3) . ?
Co1 P1 2.3475(11) . ?
Co1 P4 2.3531(10) . ?
Co1 P3 2.3056(10) . ?
Co1 P2 2.3366(10) . ?
Co1 N4 1.963(3) . ?
Co1 N3 1.919(3) . ?
P1 P2 2.1220(13) . ?
P4 P3 2.1635(13) . ?
P4 P5 2.2389(13) . ?
P3 P2 2.1589(15) . ?
P5 C3 1.871(4) . ?
P5 C4 1.879(4) . ?
N2 C00J 1.456(4) . ?
N2 C00S 1.333(5) . ?
N4 C00G 1.442(4) . ?
N4 C2 1.323(4) . ?
N1 C00M 1.327(5) . ?
N1 C00O 1.457(4) . ?
N3 C1 1.335(4) . ?
N3 C00K 1.438(4) . ?
C00C C1 1.461(5) . ?
C00C C00W 1.378(5) . ?
C00C C011 1.423(5) . ?
C1 C2 1.422(5) . ?
C00E C00J 1.404(6) . ?
C00E C01A 1.403(5) . ?
C00E C01F 1.524(5) . ?
C00F C00K 1.404(5) . ?
C00F C01B 1.499(5) . ?
C00F C01I 1.408(5) . ?
C00G C00R 1.391(6) . ?
C00G C01D 1.405(5) . ?
C00H C00I 1.385(5) . ?
C00H C00K 1.397(5) . ?
C00H C00Y 1.502(5) . ?
C00I H00I 0.9300 . ?
C00I C017 1.393(6) . ?
C00J C00X 1.415(5) . ?
C00L C2 1.472(5) . ?
C00L C00P 1.369(5) . ?
C00L C011 1.433(5) . ?
C00M C013 1.399(5) . ?
C00M C01J 1.505(5) . ?
C00O C00U 1.407(6) . ?
C00O C018 1.402(5) . ?
C00P H00P 0.9300 . ?
C00P C014 1.424(5) . ?
C00Q H00Q 0.9800 . ?
C00Q C00X 1.509(6) . ?
C00Q C01S 1.544(5) . ?
C00Q C020 1.527(6) . ?
C00R C019 1.500(6) . ?
C00R C01E 1.399(6) . ?
C00S C013 1.403(5) . ?
C00S C016 1.516(5) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.402(5) . ?
C00T C01M 1.376(6) . ?
C00U C01O 1.523(6) . ?
C00U C01U 1.399(6) . ?
C00V C010 1.416(6) . ?
C00V C011 1.395(5) . ?
C00V C012 1.435(6) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.419(5) . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.365(6) . ?
C010 H010 0.9300 . ?
C010 C014 1.373(6) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01C 1.375(7) . ?
C015 C01D 1.406(5) . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
C017 C01I 1.386(6) . ?
C017 C01V 1.512(6) . ?
C018 C01G 1.398(6) . ?
C018 C01X 1.517(7) . ?
C019 H01D 0.9600 . ?
C019 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C01A H01G 0.9300 . ?
C01A C01M 1.381(6) . ?
C01B H01H 0.9600 . ?
C01B H01I 0.9600 . ?
C01B H01J 0.9600 . ?
C01C C01E 1.392(7) . ?
C01C C01Z 1.513(6) . ?
C01D C01H 1.500(6) . ?
C01E H01K 0.9300 . ?
C01F H01L 0.9800 . ?
C01F C01L 1.529(6) . ?
C01F C01T 1.531(6) . ?
C01G H01M 0.9300 . ?
C01G C01P 1.385(7) . ?
C01H H01N 0.9600 . ?
C01H H01O 0.9600 . ?
C01H H01P 0.9600 . ?
C01I H01Q 0.9300 . ?
C01J H01R 0.9600 . ?
C01J H01S 0.9600 . ?
C01J H01T 0.9600 . ?
C01K H01U 0.9600 . ?
C01K H01V 0.9600 . ?
C01K H01W 0.9600 . ?
C01K C01O 1.537(6) . ?
C01L H01X 0.9600 . ?
C01L H01Y 0.9600 . ?
C01L H 0.9600 . ?
C01M H01Z 0.9300 . ?
C3 H3 0.9800 . ?
C3 C01R 1.529(6) . ?
C3 C021 1.545(7) . ?
C01O H01 0.9800 . ?
C01O C01Q 1.540(6) . ?
C01P H0AA 0.9300 . ?
C01P C01U 1.374(7) . ?
C01Q H1AA 0.9600 . ?
C01Q HA 0.9600 . ?
C01Q HB 0.9600 . ?
C01R H2AA 0.9600 . ?
C01R HC 0.9600 . ?
C01R HD 0.9600 . ?
C01S H3AA 0.9600 . ?
C01S HE 0.9600 . ?
C01S HF 0.9600 . ?
C01T H4AA 0.9600 . ?
C01T HG 0.9600 . ?
C01T HH 0.9600 . ?
C01U H5AA 0.9300 . ?
C01V H6AA 0.9600 . ?
C01V HI 0.9600 . ?
C01V HJ 0.9600 . ?
C4 H4 0.9800 . ?
C4 C022 1.515(7) . ?
C4 C025 1.542(7) . ?
C01X H7AA 0.9800 . ?
C01X C01Y 1.502(7) . ?
C01X C024 1.468(9) . ?
C01Y H8AA 0.9600 . ?
C01Y HK 0.9600 . ?
C01Y HL 0.9600 . ?
C01Z H9AA 0.9600 . ?
C01Z HM 0.9600 . ?
C01Z HN 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 H02G 0.9600 . ?
C022 H02H 0.9600 . ?
C022 H02I 0.9600 . ?
C023 C023 1.530(12) 2_767 ?
C023 H02P 0.9700 . ?
C023 H02Q 0.9700 . ?
C023 C027 1.481(11) . ?
C024 H02J 0.9600 . ?
C024 H02K 0.9600 . ?
C024 H02L 0.9600 . ?
C025 H02M 0.9600 . ?
C025 H02N 0.9600 . ?
C025 H02O 0.9600 . ?
C026 H02R 0.9600 . ?
C026 H02S 0.9600 . ?
C026 H02T 0.9600 . ?
C026 C027 1.528(10) . ?
C027 H02U 0.9700 . ?
C027 H02V 0.9700 . ?

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 Ga1 P4 82.28(3) . . ?
N2 Ga1 P1 119.23(9) . . ?
N2 Ga1 P4 117.57(9) . . ?
N2 Ga1 N1 96.30(12) . . ?
N1 Ga1 P1 118.80(9) . . ?
N1 Ga1 P4 124.97(9) . . ?
P1 Co1 P4 83.36(4) . . ?
P3 Co1 P1 92.60(4) . . ?
P3 Co1 P4 55.33(3) . . ?
P3 Co1 P2 55.42(4) . . ?
P2 Co1 P1 53.88(4) . . ?
P2 Co1 P4 91.88(4) . . ?
N4 Co1 P1 154.72(10) . . ?
N4 Co1 P4 119.95(10) . . ?
N4 Co1 P3 93.51(9) . . ?
N4 Co1 P2 111.55(9) . . ?
N3 Co1 P1 90.60(9) . . ?
N3 Co1 P4 126.03(9) . . ?
N3 Co1 P3 176.68(9) . . ?
N3 Co1 P2 126.34(9) . . ?
N3 Co1 N4 83.21(12) . . ?
Ga1 P1 Co1 98.34(4) . . ?
P2 P1 Ga1 97.13(4) . . ?
P2 P1 Co1 62.80(4) . . ?
Co1 P4 Ga1 95.82(4) . . ?
P3 P4 Ga1 96.72(4) . . ?
P3 P4 Co1 61.22(4) . . ?
P3 P4 P5 93.59(5) . . ?
P5 P4 Ga1 133.22(5) . . ?
P5 P4 Co1 128.60(5) . . ?
P4 P3 Co1 63.45(3) . . ?
P2 P3 Co1 63.02(4) . . ?
P2 P3 P4 102.46(5) . . ?
P1 P2 Co1 63.32(4) . . ?
P1 P2 P3 103.59(5) . . ?
P3 P2 Co1 61.56(4) . . ?
C3 P5 P4 100.62(15) . . ?
C3 P5 C4 104.7(2) . . ?
C4 P5 P4 99.97(15) . . ?
C00J N2 Ga1 122.4(2) . . ?
C00S N2 Ga1 121.4(2) . . ?
C00S N2 C00J 115.7(3) . . ?
C00G N4 Co1 131.2(2) . . ?
C2 N4 Co1 112.2(2) . . ?
C2 N4 C00G 116.4(3) . . ?
C00M N1 Ga1 121.3(2) . . ?
C00M N1 C00O 119.6(3) . . ?
C00O N1 Ga1 118.1(2) . . ?
C1 N3 Co1 113.0(2) . . ?
C1 N3 C00K 114.8(3) . . ?
C00K N3 Co1 130.7(2) . . ?
C00W C00C C1 136.4(3) . . ?
C00W C00C C011 118.0(3) . . ?
C011 C00C C1 105.5(3) . . ?
N3 C1 C00C 135.0(3) . . ?
N3 C1 C2 116.0(3) . . ?
C2 C1 C00C 108.7(3) . . ?
C00J C00E C01F 122.7(3) . . ?
C01A C00E C00J 117.7(4) . . ?
C01A C00E C01F 119.6(4) . . ?
C00K C00F C01B 120.5(3) . . ?
C00K C00F C01I 117.8(3) . . ?
C01I C00F C01B 121.7(3) . . ?
C00R C00G N4 120.0(3) . . ?
C00R C00G C01D 121.7(3) . . ?
C01D C00G N4 118.2(3) . . ?
C00I C00H C00K 118.9(3) . . ?
C00I C00H C00Y 119.9(3) . . ?
C00K C00H C00Y 121.2(3) . . ?
C00H C00I H00I 119.1 . . ?
C00H C00I C017 121.8(4) . . ?
C017 C00I H00I 119.1 . . ?
C00E C00J N2 118.8(3) . . ?
C00E C00J C00X 122.2(3) . . ?
C00X C00J N2 118.7(3) . . ?
C00F C00K N3 120.4(3) . . ?
C00H C00K N3 118.4(3) . . ?
C00H C00K C00F 121.2(3) . . ?
C00P C00L C2 136.4(3) . . ?
C00P C00L C011 118.8(3) . . ?
C011 C00L C2 104.6(3) . . ?
N1 C00M C013 124.1(3) . . ?
N1 C00M C01J 120.4(3) . . ?
C013 C00M C01J 115.3(3) . . ?
N4 C2 C1 115.6(3) . . ?
N4 C2 C00L 135.0(3) . . ?
C1 C2 C00L 109.0(3) . . ?
C00U C00O N1 118.3(3) . . ?
C018 C00O N1 119.8(3) . . ?
C018 C00O C00U 121.9(3) . . ?
C00L C00P H00P 120.9 . . ?
C00L C00P C014 118.2(4) . . ?
C014 C00P H00P 120.9 . . ?
C00X C00Q H00Q 107.4 . . ?
C00X C00Q C01S 111.7(3) . . ?
C00X C00Q C020 115.2(3) . . ?
C01S C00Q H00Q 107.4 . . ?
C020 C00Q H00Q 107.4 . . ?
C020 C00Q C01S 107.5(3) . . ?
C00G C00R C019 120.7(4) . . ?
C00G C00R C01E 118.4(4) . . ?
C01E C00R C019 121.0(4) . . ?
N2 C00S C013 124.2(3) . . ?
N2 C00S C016 119.8(3) . . ?
C013 C00S C016 115.8(3) . . ?
C00X C00T H00T 119.1 . . ?
C01M C00T H00T 119.1 . . ?
C01M C00T C00X 121.7(4) . . ?
C00O C00U C01O 124.1(3) . . ?
C01U C00U C00O 117.7(4) . . ?
C01U C00U C01O 118.2(4) . . ?
C010 C00V C012 127.1(3) . . ?
C011 C00V C010 116.5(4) . . ?
C011 C00V C012 116.2(4) . . ?
C00C C00W H00W 120.6 . . ?
C00C C00W C00Z 118.8(4) . . ?
C00Z C00W H00W 120.6 . . ?
C00J C00X C00Q 122.1(3) . . ?
C00T C00X C00J 116.6(4) . . ?
C00T C00X C00Q 121.3(3) . . ?
C00H C00Y H00A 109.5 . . ?
C00H C00Y H00B 109.5 . . ?
C00H C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00W C00Z H00Z 118.4 . . ?
C012 C00Z C00W 123.2(4) . . ?
C012 C00Z H00Z 118.4 . . ?
C00V C010 H010 119.8 . . ?
C014 C010 C00V 120.3(3) . . ?
C014 C010 H010 119.8 . . ?
C00C C011 C00L 112.2(3) . . ?
C00V C011 C00C 124.1(3) . . ?
C00V C011 C00L 123.4(3) . . ?
C00V C012 H012 120.1 . . ?
C00Z C012 C00V 119.7(3) . . ?
C00Z C012 H012 120.1 . . ?
C00M C013 C00S 128.3(3) . . ?
C00M C013 H013 115.9 . . ?
C00S C013 H013 115.9 . . ?
C00P C014 H014 118.6 . . ?
C010 C014 C00P 122.8(4) . . ?
C010 C014 H014 118.6 . . ?
C01C C015 H015 118.9 . . ?
C01C C015 C01D 122.2(4) . . ?
C01D C015 H015 118.9 . . ?
C00S C016 H01A 109.5 . . ?
C00S C016 H01B 109.5 . . ?
C00S C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00I C017 C01V 119.5(4) . . ?
C01I C017 C00I 118.5(4) . . ?
C01I C017 C01V 122.0(4) . . ?
C00O C018 C01X 122.2(3) . . ?
C01G C018 C00O 117.9(4) . . ?
C01G C018 C01X 119.8(4) . . ?
C00R C019 H01D 109.5 . . ?
C00R C019 H01E 109.5 . . ?
C00R C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
C00E C01A H01G 119.6 . . ?
C01M C01A C00E 120.7(4) . . ?
C01M C01A H01G 119.6 . . ?
C00F C01B H01H 109.5 . . ?
C00F C01B H01I 109.5 . . ?
C00F C01B H01J 109.5 . . ?
H01H C01B H01I 109.5 . . ?
H01H C01B H01J 109.5 . . ?
H01I C01B H01J 109.5 . . ?
C015 C01C C01E 118.7(4) . . ?
C015 C01C C01Z 120.8(5) . . ?
C01E C01C C01Z 120.5(5) . . ?
C00G C01D C015 117.4(4) . . ?
C00G C01D C01H 122.1(3) . . ?
C015 C01D C01H 120.5(4) . . ?
C00R C01E H01K 119.2 . . ?
C01C C01E C00R 121.5(4) . . ?
C01C C01E H01K 119.2 . . ?
C00E C01F H01L 107.0 . . ?
C00E C01F C01L 112.7(3) . . ?
C00E C01F C01T 112.4(3) . . ?
C01L C01F H01L 107.0 . . ?
C01L C01F C01T 110.4(4) . . ?
C01T C01F H01L 107.0 . . ?
C018 C01G H01M 119.6 . . ?
C01P C01G C018 120.8(4) . . ?
C01P C01G H01M 119.6 . . ?
C01D C01H H01N 109.5 . . ?
C01D C01H H01O 109.5 . . ?
C01D C01H H01P 109.5 . . ?
H01N C01H H01O 109.5 . . ?
H01N C01H H01P 109.5 . . ?
H01O C01H H01P 109.5 . . ?
C00F C01I H01Q 119.1 . . ?
C017 C01I C00F 121.8(4) . . ?
C017 C01I H01Q 119.1 . . ?
C00M C01J H01R 109.5 . . ?
C00M C01J H01S 109.5 . . ?
C00M C01J H01T 109.5 . . ?
H01R C01J H01S 109.5 . . ?
H01R C01J H01T 109.5 . . ?
H01S C01J H01T 109.5 . . ?
H01U C01K H01V 109.5 . . ?
H01U C01K H01W 109.5 . . ?
H01V C01K H01W 109.5 . . ?
C01O C01K H01U 109.5 . . ?
C01O C01K H01V 109.5 . . ?
C01O C01K H01W 109.5 . . ?
C01F C01L H01X 109.5 . . ?
C01F C01L H01Y 109.5 . . ?
C01F C01L H 109.5 . . ?
H01X C01L H01Y 109.5 . . ?
H01X C01L H 109.5 . . ?
H01Y C01L H 109.5 . . ?
C00T C01M C01A 120.4(4) . . ?
C00T C01M H01Z 119.8 . . ?
C01A C01M H01Z 119.8 . . ?
P5 C3 H3 108.9 . . ?
C01R C3 P5 107.8(3) . . ?
C01R C3 H3 108.9 . . ?
C01R C3 C021 110.8(4) . . ?
C021 C3 P5 111.4(4) . . ?
C021 C3 H3 108.9 . . ?
C00U C01O C01K 112.0(4) . . ?
C00U C01O H01 108.4 . . ?
C00U C01O C01Q 110.6(4) . . ?
C01K C01O H01 108.4 . . ?
C01K C01O C01Q 109.0(4) . . ?
C01Q C01O H01 108.4 . . ?
C01G C01P H0AA 119.8 . . ?
C01U C01P C01G 120.5(4) . . ?
C01U C01P H0AA 119.8 . . ?
C01O C01Q H1AA 109.5 . . ?
C01O C01Q HA 109.5 . . ?
C01O C01Q HB 109.5 . . ?
H1AA C01Q HA 109.5 . . ?
H1AA C01Q HB 109.5 . . ?
HA C01Q HB 109.5 . . ?
C3 C01R H2AA 109.5 . . ?
C3 C01R HC 109.5 . . ?
C3 C01R HD 109.5 . . ?
H2AA C01R HC 109.5 . . ?
H2AA C01R HD 109.5 . . ?
HC C01R HD 109.5 . . ?
C00Q C01S H3AA 109.5 . . ?
C00Q C01S HE 109.5 . . ?
C00Q C01S HF 109.5 . . ?
H3AA C01S HE 109.5 . . ?
H3AA C01S HF 109.5 . . ?
HE C01S HF 109.5 . . ?
C01F C01T H4AA 109.5 . . ?
C01F C01T HG 109.5 . . ?
C01F C01T HH 109.5 . . ?
H4AA C01T HG 109.5 . . ?
H4AA C01T HH 109.5 . . ?
HG C01T HH 109.5 . . ?
C00U C01U H5AA 119.4 . . ?
C01P C01U C00U 121.2(4) . . ?
C01P C01U H5AA 119.4 . . ?
C017 C01V H6AA 109.5 . . ?
C017 C01V HI 109.5 . . ?
C017 C01V HJ 109.5 . . ?
H6AA C01V HI 109.5 . . ?
H6AA C01V HJ 109.5 . . ?
HI C01V HJ 109.5 . . ?
P5 C4 H4 105.5 . . ?
C022 C4 P5 117.4(3) . . ?
C022 C4 H4 105.5 . . ?
C022 C4 C025 112.1(4) . . ?
C025 C4 P5 109.7(4) . . ?
C025 C4 H4 105.5 . . ?
C018 C01X H7AA 105.5 . . ?
C01Y C01X C018 115.1(4) . . ?
C01Y C01X H7AA 105.5 . . ?
C024 C01X C018 115.4(5) . . ?
C024 C01X H7AA 105.5 . . ?
C024 C01X C01Y 108.8(4) . . ?
C01X C01Y H8AA 109.5 . . ?
C01X C01Y HK 109.5 . . ?
C01X C01Y HL 109.5 . . ?
H8AA C01Y HK 109.5 . . ?
H8AA C01Y HL 109.5 . . ?
HK C01Y HL 109.5 . . ?
C01C C01Z H9AA 109.5 . . ?
C01C C01Z HM 109.5 . . ?
C01C C01Z HN 109.5 . . ?
H9AA C01Z HM 109.5 . . ?
H9AA C01Z HN 109.5 . . ?
HM C01Z HN 109.5 . . ?
C00Q C020 H02A 109.5 . . ?
C00Q C020 H02B 109.5 . . ?
C00Q C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C3 C021 H02D 109.5 . . ?
C3 C021 H02E 109.5 . . ?
C3 C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C4 C022 H02G 109.5 . . ?
C4 C022 H02H 109.5 . . ?
C4 C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C023 C023 H02P 108.4 2_767 . ?
C023 C023 H02Q 108.4 2_767 . ?
H02P C023 H02Q 107.5 . . ?
C027 C023 C023 115.5(7) . 2_767 ?
C027 C023 H02P 108.4 . . ?
C027 C023 H02Q 108.4 . . ?
C01X C024 H02J 109.5 . . ?
C01X C024 H02K 109.5 . . ?
C01X C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C4 C025 H02M 109.5 . . ?
C4 C025 H02N 109.5 . . ?
C4 C025 H02O 109.5 . . ?
H02M C025 H02N 109.5 . . ?
H02M C025 H02O 109.5 . . ?
H02N C025 H02O 109.5 . . ?
H02R C026 H02S 109.5 . . ?
H02R C026 H02T 109.5 . . ?
H02S C026 H02T 109.5 . . ?
C027 C026 H02R 109.5 . . ?
C027 C026 H02S 109.5 . . ?
C027 C026 H02T 109.5 . . ?
C023 C027 C026 113.9(7) . . ?
C023 C027 H02U 108.8 . . ?
C023 C027 H02V 108.8 . . ?
C026 C027 H02U 108.8 . . ?
C026 C027 H02V 108.8 . . ?
H02U C027 H02V 107.7 . . ?

_olex2_submission_original_sample_id zic049
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.716
_oxdiff_exptl_absorpt_empirical_full_min 0.414
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_zic111
_database_code_depnum_ccdc_archive 'CCDC 1874059'
_audit_update_record             
;
2018-10-18 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[(MesBIAN)Co(? η4:η1 P5tBu)GaCl(nacnac)]'
_chemical_formula_moiety         'C63 H78 Cl Co Ga N4 P5, 2(C6 H5 F)'
_chemical_formula_sum            'C75 H88 Cl Co F2 Ga N4 P5'
_chemical_formula_weight         1402.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C75 H88 Cl Co F2 Ga N4 P5 '
_chemical_oxdiff_usercomment     fluorobenzene
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 '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                   11.8741(3)
_cell_length_b                   12.4783(3)
_cell_length_c                   24.9702(6)
_cell_angle_alpha                89.008(2)
_cell_angle_beta                 77.087(2)
_cell_angle_gamma                78.673(2)
_cell_volume                     3534.63(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17670
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.0240
_cell_measurement_theta_min      3.8640
_shelx_estimated_absorpt_T_max   0.498
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    4.115
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 3 2 0.2262
0 5 4 0.1044
2 0 5 0.1547
4 -2 5 0.1891
0 5 -2 0.1058
-3 0 -5 0.1961
5 -3 4 0.2107
3 -5 -3 0.2392
1 -1 5 0.1367
0 0 1 0.0887
-5 4 2 0.1435
0 0 -1 0.1086
-5 -5 -2 0.1347
-2 2 -5 0.1773
-1 5 0 0.1079
5 -3 2 0.2280
-8 -2 -3 0.1727
-1 7 -8 0.1217
-4 -3 11 0.1385
-2 -1 14 0.1045
-1 3 -15 0.1317
-4 -2 11 0.1260
1 -5 12 0.1696
-2 -4 13 0.1443
5 1 15 0.1483
0 5 12 0.1068
6 1 12 0.1755
6 -3 6 0.2001

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'slow evaporation form fluorobenzene'
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.197
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
5.0008 3.0010 1.9962 -0.1603 -0.6161 -0.2782
0.0013 5.0011 3.9984 -0.3411 -0.3686 0.4664
2.0006 0.0006 4.9999 -0.2982 -0.0776 -0.2011
4.0003 -1.9995 4.9998 -0.2519 -0.0607 -0.6033
0.0006 5.0005 -2.0029 0.0263 -0.4620 0.4407
-3.0006 -0.0007 -4.9994 0.2943 0.1553 0.3124
5.0000 -2.9997 3.9996 -0.1674 -0.0679 -0.8087
2.9989 -5.0009 -2.9998 0.2918 0.1510 -0.7959
1.0004 -0.9996 5.0010 -0.2830 0.0863 -0.1797
0.0001 0.0001 1.0002 -0.0612 0.0156 0.0043
-4.9992 4.0005 2.0012 -0.2192 0.0751 0.9243
-0.0001 -0.0001 -1.0002 0.0612 -0.0156 -0.0043
-5.0012 -5.0012 -1.9952 0.1988 0.7884 0.0985
-2.0002 1.9997 -5.0009 0.2598 -0.0948 0.3808
-0.9992 5.0007 -0.0019 -0.1001 -0.3532 0.5605
4.9998 -2.9999 1.9991 -0.0449 -0.0990 -0.8173
-7.6947 -1.5487 -2.7048 0.1651 0.6893 0.7054
-1.0062 6.8422 -7.8369 0.3441 -0.6334 0.6931
-3.7953 -3.2269 11.2095 -0.6391 0.7477 0.1805
-1.9101 -0.5334 14.4075 -0.8793 0.4190 0.2265
-1.1212 3.0211 -14.9300 0.8515 -0.4058 0.3321
-4.1433 -1.6685 11.3159 -0.6770 0.6421 0.3597
0.8777 -5.4136 11.7857 -0.6139 0.5818 -0.5335
-2.2275 -3.6497 12.8533 -0.7254 0.6879 -0.0249
4.7507 1.4685 14.6036 -0.9036 -0.2681 -0.3340
-0.3098 5.1277 11.5014 -0.8041 -0.2384 0.5446
6.3419 1.0264 11.9537 -0.7266 -0.3950 -0.5621
6.3877 -2.9163 5.9193 -0.2811 -0.1530 -0.9474

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28770
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.207
_diffrn_reflns_theta_min         3.614
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  28.00   1.00    2.50    --  -42.31  57.00-120.00   94
  2  ω    -68.00  19.00   1.00    2.50    --  -42.31  57.00  30.00   87
  3  ω   -112.00 -16.00   1.00    2.50    --  -42.31 -57.00  90.00   96
  4  ω      5.00  95.00   1.00    2.50    --   42.31-125.00   0.00   90
  5  ω     30.00  76.00   1.00   10.00    --  106.63 -94.00 -30.00   46
  6  ω     36.00  75.00   1.00   10.00    --  106.63 -45.00  90.00   39
  7  ω     93.00 131.00   1.00   10.00    --  106.63  45.00-180.00   38
  8  ω     32.00 105.00   1.00   10.00    --  106.63 -94.00   0.00   73
  9  ω     85.00 154.00   1.00   10.00    --  106.63  45.00  90.00   69
 10  ω     47.00  72.00   1.00   10.00    --  106.63 -45.00  60.00   25
 11  ω     97.00 145.00   1.00   10.00    --  106.63  15.00 -30.00   48
 12  ω     33.00 147.00   1.00   10.00    --  106.63 -15.00 -90.00  114
 13  ω     54.00 106.00   1.00   10.00    --  106.63 -94.00 120.00   52
 14  ω     56.00 122.00   1.00   10.00    --  106.63-125.00-120.00   66
 15  ω     32.00  68.00   1.00   10.00    --  106.63 -30.00 150.00   36
 16  ω     39.00  75.00   1.00   10.00    --  106.63 -45.00 -30.00   36
 17  ω     36.00  71.00   1.00   10.00    --  106.63-125.00 -30.00   35
 18  ω     92.00 118.00   1.00   10.00    --  106.63-125.00 -30.00   26
 19  ω     33.00  69.00   1.00   10.00    --  106.63 -30.00-180.00   36
 20  ω     42.00  67.00   1.00   10.00    --  106.63 -61.00  60.00   25
 21  ω    102.00 129.00   1.00   10.00    --  106.63 -61.00  60.00   27
 22  ω     62.00  93.00   1.00   10.00    --  106.63  15.00 -30.00   31
 23  ω     34.00 108.00   1.00   10.00    --  106.63 -94.00  60.00   74
 24  ω     49.00 115.00   1.00   10.00    --  106.63 -77.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0039365000
_diffrn_orient_matrix_UB_12      -0.0192556000
_diffrn_orient_matrix_UB_13      -0.0612225000
_diffrn_orient_matrix_UB_21      -0.0777205000
_diffrn_orient_matrix_UB_22      -0.0861453000
_diffrn_orient_matrix_UB_23      0.0155869000
_diffrn_orient_matrix_UB_31      -0.1112708000
_diffrn_orient_matrix_UB_32      0.0898570000
_diffrn_orient_matrix_UB_33      0.0042927000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13408
_reflns_number_total             13997
_reflns_odcompleteness_completeness 99.97
_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 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_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         1.854
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         13997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.037
_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)+(0.0731P)²+1.8771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H85)=Sof(F90)=1-FVAR(1)
 Sof(H87)=Sof(F89)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C67(H67), C64(H64), C70(H70), C73(H73)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C22(H22), C21(H21), C20(H20), C17(H17), C18(H18), C40(H40),
 C53(H53), C60(H60), C28(H28), C30(H30), C38(H38), C61(H61), C49(H49), C62(H62),
  C47(H47), C48(H48), C77(H77), C78(H78), C85(H85), C88(H88), C84(H84),
 C81(H81), C83(H83), C87(H87), C80(H80), C79(H79), C86(H86)
3.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C43(H43A,H43B,H43C), C69(H69A,H69B,H69C), C57(H57A,H57B,
 H57C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C72(H72A,H72B,H72C), C68(H68A,
 H68B,H68C), C75(H75A,H75B,H75C), C10(H10A,H10B,H10C), C34(H34A,H34B,H34C),
 C71(H71A,H71B,H71C), C74(H74A,H74B,H74C), C44(H44A,H44B,H44C), C66(H66A,H66B,
 H66C), C65(H65A,H65B,H65C), C32(H32A,H32B,H32C), C11(H11A,H11B,H11C), 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
Ga1 Ga 0.58946(2) 0.61374(2) 0.19247(2) 0.01516(7) Uani 1 1 d . . . . .
Co2 Co 0.79874(3) 0.31069(3) 0.30519(2) 0.01640(9) Uani 1 1 d . . . . .
Cl3 Cl 0.60487(4) 0.75459(4) 0.24027(2) 0.02370(11) Uani 1 1 d . . . . .
P4 P 0.64291(5) 0.44841(4) 0.31683(2) 0.01828(11) Uani 1 1 d . . . . .
P5 P 0.61574(4) 0.44465(4) 0.23500(2) 0.01853(11) Uani 1 1 d . . . . .
P6 P 0.79966(5) 0.35548(4) 0.21406(2) 0.02221(12) Uani 1 1 d . . . . .
P8 P 0.80015(6) 0.49429(5) 0.32805(3) 0.02724(13) Uani 1 1 d . . . . .
P7 P 0.91328(5) 0.42454(5) 0.25305(3) 0.02931(14) Uani 1 1 d . . . . .
N35 N 0.89337(15) 0.23699(14) 0.35502(7) 0.0173(3) Uani 1 1 d . . . . .
N25 N 0.76607(15) 0.16896(14) 0.29713(7) 0.0174(3) Uani 1 1 d . . . . .
N51 N 0.43584(14) 0.65228(14) 0.17277(7) 0.0174(3) Uani 1 1 d . . . . .
N55 N 0.68527(15) 0.62139(15) 0.11896(7) 0.0190(3) Uani 1 1 d . . . . .
C23 C 0.81728(17) 0.09485(16) 0.32748(8) 0.0167(4) Uani 1 1 d . . . . .
C58 C 0.80452(19) 0.55837(18) 0.10461(8) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.82068(18) -0.02213(17) 0.33589(8) 0.0175(4) Uani 1 1 d . . . . .
C15 C 0.94317(18) 0.03811(17) 0.38725(8) 0.0179(4) Uani 1 1 d . . . . .
C24 C 0.88928(17) 0.13225(17) 0.35888(8) 0.0171(4) Uani 1 1 d . . . . .
C36 C 0.96915(18) 0.27642(17) 0.38427(9) 0.0185(4) Uani 1 1 d . . . . .
C26 C 0.70424(18) 0.12863(16) 0.26109(9) 0.0184(4) Uani 1 1 d . . . . .
C14 C 0.89771(18) -0.05115(17) 0.37241(8) 0.0180(4) Uani 1 1 d . . . . .
C16 C 1.02129(19) 0.02034(18) 0.42124(9) 0.0213(4) Uani 1 1 d . . . . .
H16 H 1.0529 0.0772 0.4316 0.026 Uiso 1 1 calc R . . . .
C52 C 0.42534(19) 0.70671(17) 0.12718(9) 0.0210(4) Uani 1 1 d . . . . .
C22 C 0.77071(18) -0.10125(17) 0.31791(9) 0.0200(4) Uani 1 1 d . . . . .
H22 H 0.7206 -0.0846 0.2939 0.024 Uiso 1 1 calc R . . . .
C27 C 0.7691(2) 0.07857(18) 0.21103(9) 0.0242(4) Uani 1 1 d . . . . .
C21 C 0.79773(19) -0.20928(17) 0.33706(9) 0.0217(4) Uani 1 1 d . . . . .
H21 H 0.7639 -0.2631 0.3253 0.026 Uiso 1 1 calc R . . . .
C19 C 0.92571(19) -0.15718(17) 0.39110(8) 0.0204(4) Uani 1 1 d . . . . .
C59 C 0.8205(2) 0.45154(19) 0.08312(9) 0.0236(4) Uani 1 1 d . . . . .
C41 C 0.92293(19) 0.32420(17) 0.43657(9) 0.0209(4) Uani 1 1 d . . . . .
C45 C 0.33377(18) 0.62704(18) 0.21058(9) 0.0204(4) Uani 1 1 d . . . . .
C54 C 0.6410(2) 0.68518(18) 0.08215(9) 0.0222(4) Uani 1 1 d . . . . .
C20 C 0.87209(19) -0.23715(17) 0.37240(9) 0.0222(4) Uani 1 1 d . . . . .
H20 H 0.8873 -0.3087 0.3841 0.027 Uiso 1 1 calc R . . . .
C17 C 1.0524(2) -0.0874(2) 0.44006(9) 0.0248(4) Uani 1 1 d . . . . .
H17 H 1.1056 -0.1002 0.4628 0.030 Uiso 1 1 calc R . . . .
C63 C 0.89893(19) 0.60194(19) 0.11370(9) 0.0231(4) Uani 1 1 d . . . . .
C67 C 0.8871(2) 0.7175(2) 0.13482(10) 0.0258(5) Uani 1 1 d . . . . .
H67 H 0.8042 0.7540 0.1400 0.031 Uiso 1 1 calc R . . . .
C31 C 0.5832(2) 0.13325(18) 0.27779(10) 0.0250(4) Uani 1 1 d . . . . .
C18 C 1.0070(2) -0.17291(18) 0.42599(9) 0.0240(4) Uani 1 1 d . . . . .
H18 H 1.0295 -0.2419 0.4394 0.029 Uiso 1 1 calc R . . . .
C37 C 1.08991(19) 0.26279(18) 0.36010(10) 0.0231(4) Uani 1 1 d . . . . .
C50 C 0.31081(19) 0.52054(19) 0.20899(10) 0.0237(4) Uani 1 1 d . . . . .
C40 C 0.9993(2) 0.35930(18) 0.46462(9) 0.0238(4) Uani 1 1 d . . . . .
H40 H 0.9686 0.3933 0.4991 0.029 Uiso 1 1 calc R . . . .
C46 C 0.26116(19) 0.7072(2) 0.24892(10) 0.0245(4) Uani 1 1 d . . . . .
C64 C 0.7175(2) 0.4046(2) 0.07343(10) 0.0281(5) Uani 1 1 d . . . . .
H64 H 0.6475 0.4387 0.1009 0.034 Uiso 1 1 calc R . . . .
C53 C 0.5213(2) 0.72895(19) 0.08768(9) 0.0240(4) Uani 1 1 d . . . . .
H53 H 0.5028 0.7796 0.0617 0.029 Uiso 1 1 calc R . . . .
C70 C 0.2784(2) 0.82460(19) 0.25050(10) 0.0276(5) Uani 1 1 d . . . . .
H70 H 0.3469 0.8320 0.2214 0.033 Uiso 1 1 calc R . . . .
C60 C 0.9346(2) 0.3895(2) 0.07034(10) 0.0304(5) Uani 1 1 d . . . . .
H60 H 0.9477 0.3195 0.0550 0.036 Uiso 1 1 calc R . . . .
C56 C 0.7237(2) 0.7133(2) 0.03081(10) 0.0325(5) Uani 1 1 d . . . . .
H56A H 0.7511 0.7780 0.0378 0.049 Uiso 1 1 calc GR . . . .
H56B H 0.6828 0.7260 0.0015 0.049 Uiso 1 1 calc GR . . . .
H56C H 0.7898 0.6537 0.0205 0.049 Uiso 1 1 calc GR . . . .
C73 C 0.3850(2) 0.43586(19) 0.16577(10) 0.0247(4) Uani 1 1 d . . . . .
H73 H 0.4650 0.4508 0.1569 0.030 Uiso 1 1 calc R . . . .
F82 F 0.4826(3) 0.2015(2) 0.47572(13) 0.0911(9) Uani 1 1 d . . . . .
C28 C 0.7092(3) 0.0362(2) 0.17713(10) 0.0314(5) Uani 1 1 d . . . . .
H28 H 0.7513 0.0042 0.1433 0.038 Uiso 1 1 calc R . . . .
C39 C 1.1198(2) 0.3448(2) 0.44248(11) 0.0287(5) Uani 1 1 d . . . . .
C30 C 0.5278(2) 0.0877(2) 0.24252(12) 0.0324(5) Uani 1 1 d . . . . .
H30 H 0.4472 0.0894 0.2533 0.039 Uiso 1 1 calc R . . . .
C43 C 0.7947(2) 0.3348(2) 0.46380(10) 0.0302(5) Uani 1 1 d . . . . .
H43A H 0.7505 0.4009 0.4525 0.045 Uiso 1 1 calc GR . . . .
H43B H 0.7852 0.3372 0.5030 0.045 Uiso 1 1 calc GR . . . .
H43C H 0.7664 0.2732 0.4533 0.045 Uiso 1 1 calc GR . . . .
C69 C 0.9219(2) 0.7191(2) 0.19035(10) 0.0323(5) Uani 1 1 d . . . . .
H69A H 0.8769 0.6767 0.2160 0.048 Uiso 1 1 calc GR . . . .
H69B H 0.9063 0.7931 0.2042 0.048 Uiso 1 1 calc GR . . . .
H69C H 1.0044 0.6885 0.1857 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.5094(2) 0.5131(2) 0.37116(9) 0.0289(5) Uani 1 1 d . . . . .
C38 C 1.1627(2) 0.2980(2) 0.38999(11) 0.0286(5) Uani 1 1 d . . . . .
H38 H 1.2427 0.2898 0.3742 0.034 Uiso 1 1 calc R . . . .
C57 C 0.3049(2) 0.7481(2) 0.11557(10) 0.0277(5) Uani 1 1 d . . . . .
H57A H 0.2492 0.7092 0.1373 0.042 Uiso 1 1 calc GR . . . .
H57B H 0.3083 0.7364 0.0773 0.042 Uiso 1 1 calc GR . . . .
H57C H 0.2806 0.8248 0.1248 0.042 Uiso 1 1 calc GR . . . .
C61 C 1.0286(2) 0.4301(2) 0.08007(11) 0.0327(5) Uani 1 1 d . . . . .
H61 H 1.1038 0.3867 0.0721 0.039 Uiso 1 1 calc R . . . .
C49 C 0.2150(2) 0.4959(2) 0.24715(11) 0.0325(5) Uani 1 1 d . . . . .
H49 H 0.1986 0.4261 0.2468 0.039 Uiso 1 1 calc R . . . .
C29 C 0.5893(3) 0.0401(2) 0.19214(11) 0.0339(6) Uani 1 1 d . . . . .
C62 C 1.0113(2) 0.5347(2) 0.10147(10) 0.0297(5) Uani 1 1 d . . . . .
H62 H 1.0752 0.5611 0.1079 0.036 Uiso 1 1 calc R . . . .
C33 C 0.9010(2) 0.0658(2) 0.19513(11) 0.0323(5) Uani 1 1 d . . . . .
H33A H 0.9225 0.1337 0.2019 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.9283 0.0457 0.1568 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.9363 0.0099 0.2166 0.048 Uiso 1 1 calc GR . . . .
C47 C 0.1666(2) 0.6771(2) 0.28602(11) 0.0343(6) Uani 1 1 d . . . . .
H47 H 0.1178 0.7287 0.3118 0.041 Uiso 1 1 calc R . . . .
C42 C 1.1411(2) 0.2061(2) 0.30486(10) 0.0302(5) Uani 1 1 d . . . . .
H42A H 1.1411 0.1294 0.3082 0.045 Uiso 1 1 calc GR . . . .
H42B H 1.2205 0.2166 0.2918 0.045 Uiso 1 1 calc GR . . . .
H42C H 1.0944 0.2362 0.2794 0.045 Uiso 1 1 calc GR . . . .
C72 C 0.3014(2) 0.8556(2) 0.30538(11) 0.0345(5) Uani 1 1 d . . . . .
H72A H 0.2340 0.8512 0.3343 0.052 Uiso 1 1 calc GR . . . .
H72B H 0.3154 0.9288 0.3041 0.052 Uiso 1 1 calc GR . . . .
H72C H 0.3692 0.8061 0.3122 0.052 Uiso 1 1 calc GR . . . .
C68 C 0.9619(2) 0.7825(2) 0.09287(11) 0.0350(5) Uani 1 1 d . . . . .
H68A H 1.0437 0.7492 0.0879 0.052 Uiso 1 1 calc GR . . . .
H68B H 0.9495 0.8565 0.1063 0.052 Uiso 1 1 calc GR . . . .
H68C H 0.9389 0.7821 0.0584 0.052 Uiso 1 1 calc GR . . . .
C75 C 0.3938(3) 0.3187(2) 0.18573(13) 0.0369(6) Uani 1 1 d . . . . .
H75A H 0.4174 0.3141 0.2202 0.055 Uiso 1 1 calc GR . . . .
H75B H 0.4511 0.2701 0.1591 0.055 Uiso 1 1 calc GR . . . .
H75C H 0.3185 0.2981 0.1904 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.5061(2) 0.4466(3) 0.42274(11) 0.0393(6) Uani 1 1 d . . . . .
H10A H 0.4997 0.3734 0.4147 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.4395 0.4795 0.4509 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.5772 0.4449 0.4353 0.059 Uiso 1 1 calc GR . . . .
C48 C 0.1437(2) 0.5733(3) 0.28553(12) 0.0389(6) Uani 1 1 d . . . . .
H48 H 0.0805 0.5552 0.3109 0.047 Uiso 1 1 calc R . . . .
C77 C 0.6477(3) 0.0732(3) 0.48079(12) 0.0454(7) Uani 1 1 d . . . . .
H77 H 0.6810 0.0803 0.4438 0.054 Uiso 1 1 calc R . . . .
C34 C 0.5145(2) 0.1845(2) 0.33191(13) 0.0410(6) Uani 1 1 d . . . . .
H34A H 0.5489 0.1503 0.3608 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.4344 0.1751 0.3376 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.5162 0.2612 0.3321 0.062 Uiso 1 1 calc GR . . . .
C71 C 0.1699(3) 0.9049(2) 0.23946(13) 0.0413(6) Uani 1 1 d . . . . .
H71A H 0.1511 0.8820 0.2065 0.062 Uiso 1 1 calc GR . . . .
H71B H 0.1870 0.9770 0.2351 0.062 Uiso 1 1 calc GR . . . .
H71C H 0.1039 0.9055 0.2699 0.062 Uiso 1 1 calc GR . . . .
C74 C 0.3400(3) 0.4460(2) 0.11288(12) 0.0423(7) Uani 1 1 d . . . . .
H74A H 0.2610 0.4330 0.1203 0.063 Uiso 1 1 calc GR . . . .
H74B H 0.3900 0.3932 0.0860 0.063 Uiso 1 1 calc GR . . . .
H74C H 0.3407 0.5182 0.0991 0.063 Uiso 1 1 calc GR . . . .
C78 C 0.7064(3) 0.0016(3) 0.51319(14) 0.0469(7) Uani 1 1 d . . . . .
H78 H 0.7790 -0.0421 0.4976 0.056 Uiso 1 1 calc R . . . .
C44 C 1.2016(3) 0.3757(3) 0.47534(14) 0.0442(7) Uani 1 1 d . . . . .
H44A H 1.2357 0.4347 0.4580 0.066 Uiso 1 1 calc GR . . . .
H44B H 1.2630 0.3138 0.4770 0.066 Uiso 1 1 calc GR . . . .
H44C H 1.1580 0.3983 0.5119 0.066 Uiso 1 1 calc GR . . . .
C66 C 0.6929(3) 0.4337(3) 0.01683(13) 0.0448(7) Uani 1 1 d . . . . .
H66A H 0.6740 0.5118 0.0143 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.6278 0.4030 0.0119 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.7615 0.4047 -0.0112 0.067 Uiso 1 1 calc GR . . . .
C65 C 0.7327(3) 0.2817(2) 0.08019(14) 0.0488(8) Uani 1 1 d . . . . .
H65A H 0.7946 0.2452 0.0509 0.073 Uiso 1 1 calc GR . . . .
H65B H 0.6604 0.2592 0.0791 0.073 Uiso 1 1 calc GR . . . .
H65C H 0.7528 0.2630 0.1148 0.073 Uiso 1 1 calc GR . . . .
C32 C 0.5269(4) -0.0077(3) 0.15457(16) 0.0537(9) Uani 1 1 d . . . . .
H32A H 0.5326 0.0320 0.1211 0.081 Uiso 1 1 calc GR . . . .
H32B H 0.4455 -0.0022 0.1724 0.081 Uiso 1 1 calc GR . . . .
H32C H 0.5631 -0.0831 0.1463 0.081 Uiso 1 1 calc GR . . . .
C76 C 0.5393(3) 0.1330(3) 0.50493(14) 0.0461(7) Uani 1 1 d . . . . .
C85 C 0.8883(3) -0.0728(3) -0.04774(16) 0.0540(9) Uani 1 1 d . . . . .
H85 H 0.9677 -0.0877 -0.0468 0.065 Uiso 0.476(7) 1 calc R . P A 2
C88 C 0.6550(3) -0.0242(3) -0.05212(15) 0.0481(7) Uani 1 1 d . . . . .
H88 H 0.5756 -0.0073 -0.0530 0.058 Uiso 1 1 calc R . . . .
C84 C 0.8518(3) -0.1245(3) -0.08764(15) 0.0517(8) Uani 1 1 d . . . . .
H84 H 0.9053 -0.1751 -0.1124 0.062 Uiso 1 1 calc R . . . .
C81 C 0.4878(3) 0.1258(3) 0.55993(14) 0.0503(8) Uani 1 1 d . . . . .
H81 H 0.4137 0.1674 0.5751 0.060 Uiso 1 1 calc R . . . .
C83 C 0.7331(3) -0.0990(3) -0.08991(14) 0.0522(8) Uani 1 1 d . . . . .
H83 H 0.7067 -0.1320 -0.1166 0.063 Uiso 1 1 calc R . . . .
C87 C 0.6953(3) 0.0245(3) -0.01342(16) 0.0508(8) Uani 1 1 d . . . . .
H87 H 0.6426 0.0761 0.0111 0.061 Uiso 0.524(7) 1 calc R . P A 1
C80 C 0.5476(3) 0.0567(3) 0.59138(13) 0.0528(8) Uani 1 1 d . . . . .
H80 H 0.5144 0.0509 0.6285 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3992(3) 0.5139(3) 0.34976(12) 0.0516(9) Uani 1 1 d . . . . .
H11A H 0.4039 0.5534 0.3162 0.077 Uiso 1 1 calc GR . . . .
H11B H 0.3312 0.5487 0.3766 0.077 Uiso 1 1 calc GR . . . .
H11C H 0.3928 0.4401 0.3429 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.5192(4) 0.6296(3) 0.38386(16) 0.0608(10) Uani 1 1 d . . . . .
H12A H 0.5820 0.6277 0.4025 0.091 Uiso 1 1 calc GR . . . .
H12B H 0.4464 0.6667 0.4069 0.091 Uiso 1 1 calc GR . . . .
H12C H 0.5352 0.6679 0.3502 0.091 Uiso 1 1 calc GR . . . .
C79 C 0.6581(3) -0.0054(4) 0.56839(15) 0.0569(9) Uani 1 1 d . . . . .
H79 H 0.6993 -0.0515 0.5902 0.068 Uiso 1 1 calc R . . . .
C86 C 0.8110(3) -0.0003(3) -0.00963(17) 0.0541(8) Uani 1 1 d . . . . .
H86 H 0.8362 0.0310 0.0180 0.065 Uiso 1 1 calc R . . . .
F89 F 0.9977(4) -0.0917(4) -0.0462(2) 0.0729(16) Uani 0.524(7) 1 d . . P A 1
F90 F 0.6215(5) 0.0969(4) 0.0161(2) 0.0733(18) Uani 0.476(7) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl3 2.2008(5) . ?
Ga1 P5 2.3428(6) . ?
Ga1 N51 1.9619(16) . ?
Ga1 N55 1.9431(17) . ?
Co2 P4 2.2337(6) . ?
Co2 P6 2.3319(6) . ?
Co2 P8 2.3747(6) . ?
Co2 P7 2.3381(6) . ?
Co2 N35 1.9585(17) . ?
Co2 N25 1.9068(18) . ?
P4 P5 2.1414(7) . ?
P4 P8 2.1334(8) . ?
P4 C9 1.892(2) . ?
P5 P6 2.1991(7) . ?
P6 P7 2.1410(9) . ?
P8 P7 2.1312(10) . ?
N35 C24 1.318(3) . ?
N35 C36 1.437(3) . ?
N25 C23 1.327(3) . ?
N25 C26 1.434(3) . ?
N51 C52 1.333(3) . ?
N51 C45 1.445(3) . ?
N55 C58 1.448(3) . ?
N55 C54 1.335(3) . ?
C23 C13 1.465(3) . ?
C23 C24 1.426(3) . ?
C58 C59 1.407(3) . ?
C58 C63 1.400(3) . ?
C13 C14 1.425(3) . ?
C13 C22 1.376(3) . ?
C15 C24 1.473(3) . ?
C15 C14 1.417(3) . ?
C15 C16 1.376(3) . ?
C36 C41 1.393(3) . ?
C36 C37 1.404(3) . ?
C26 C27 1.398(3) . ?
C26 C31 1.394(3) . ?
C14 C19 1.398(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.423(3) . ?
C52 C53 1.400(3) . ?
C52 C57 1.512(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.423(3) . ?
C27 C28 1.391(3) . ?
C27 C33 1.504(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.377(3) . ?
C19 C20 1.420(3) . ?
C19 C18 1.423(3) . ?
C59 C64 1.521(3) . ?
C59 C60 1.393(3) . ?
C41 C40 1.398(3) . ?
C41 C43 1.504(3) . ?
C45 C50 1.411(3) . ?
C45 C46 1.409(3) . ?
C54 C53 1.396(3) . ?
C54 C56 1.513(3) . ?
C20 H20 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.370(4) . ?
C63 C67 1.514(3) . ?
C63 C62 1.402(3) . ?
C67 H67 0.9800 . ?
C67 C69 1.535(3) . ?
C67 C68 1.543(3) . ?
C31 C30 1.398(3) . ?
C31 C34 1.494(4) . ?
C18 H18 0.9300 . ?
C37 C38 1.395(3) . ?
C37 C42 1.504(3) . ?
C50 C73 1.519(3) . ?
C50 C49 1.393(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.390(3) . ?
C46 C70 1.520(3) . ?
C46 C47 1.396(4) . ?
C64 H64 0.9800 . ?
C64 C66 1.530(4) . ?
C64 C65 1.519(4) . ?
C53 H53 0.9300 . ?
C70 H70 0.9800 . ?
C70 C72 1.526(4) . ?
C70 C71 1.543(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.382(4) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C73 H73 0.9800 . ?
C73 C75 1.528(3) . ?
C73 C74 1.526(3) . ?
F82 C76 1.299(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C39 C38 1.389(4) . ?
C39 C44 1.510(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.383(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C9 C10 1.517(3) . ?
C9 C11 1.518(4) . ?
C9 C12 1.525(4) . ?
C38 H38 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.379(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.384(4) . ?
C29 C32 1.512(3) . ?
C62 H62 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.376(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C48 H48 0.9300 . ?
C77 H77 0.9300 . ?
C77 C78 1.386(5) . ?
C77 C76 1.367(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C78 H78 0.9300 . ?
C78 C79 1.378(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C76 C81 1.382(5) . ?
C85 H85 0.9300 . ?
C85 C84 1.385(6) . ?
C85 C86 1.371(6) . ?
C85 F89 1.284(5) . ?
C88 H88 0.9300 . ?
C88 C83 1.386(5) . ?
C88 C87 1.369(5) . ?
C84 H84 0.9300 . ?
C84 C83 1.396(5) . ?
C81 H81 0.9300 . ?
C81 C80 1.361(5) . ?
C83 H83 0.9300 . ?
C87 H87 0.9300 . ?
C87 C86 1.371(5) . ?
C87 F90 1.246(6) . ?
C80 H80 0.9300 . ?
C80 C79 1.389(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C79 H79 0.9300 . ?
C86 H86 0.9300 . ?

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
Cl3 Ga1 P5 115.71(2) . . ?
N51 Ga1 Cl3 106.13(5) . . ?
N51 Ga1 P5 112.53(5) . . ?
N55 Ga1 Cl3 106.91(6) . . ?
N55 Ga1 P5 116.77(6) . . ?
N55 Ga1 N51 96.72(7) . . ?
P4 Co2 P6 79.42(2) . . ?
P4 Co2 P8 55.05(2) . . ?
P4 Co2 P7 89.08(2) . . ?
P6 Co2 P8 91.07(2) . . ?
P6 Co2 P7 54.58(2) . . ?
P7 Co2 P8 53.77(2) . . ?
N35 Co2 P4 133.18(5) . . ?
N35 Co2 P6 144.80(5) . . ?
N35 Co2 P8 98.50(5) . . ?
N35 Co2 P7 105.55(5) . . ?
N25 Co2 P4 115.37(5) . . ?
N25 Co2 P6 94.08(5) . . ?
N25 Co2 P8 168.01(6) . . ?
N25 Co2 P7 137.22(6) . . ?
N25 Co2 N35 83.44(7) . . ?
P5 P4 Co2 97.13(3) . . ?
P8 P4 Co2 65.83(2) . . ?
P8 P4 P5 118.05(3) . . ?
C9 P4 Co2 140.64(8) . . ?
C9 P4 P5 115.41(8) . . ?
C9 P4 P8 112.06(9) . . ?
P4 P5 Ga1 115.83(3) . . ?
P4 P5 P6 84.48(3) . . ?
P6 P5 Ga1 112.61(3) . . ?
P5 P6 Co2 92.73(2) . . ?
P7 P6 Co2 62.86(2) . . ?
P7 P6 P5 113.06(3) . . ?
P4 P8 Co2 59.12(2) . . ?
P7 P8 Co2 62.24(2) . . ?
P7 P8 P4 97.55(3) . . ?
P6 P7 Co2 62.57(2) . . ?
P8 P7 Co2 63.99(2) . . ?
P8 P7 P6 103.68(3) . . ?
C24 N35 Co2 112.04(14) . . ?
C24 N35 C36 116.87(17) . . ?
C36 N35 Co2 130.98(13) . . ?
C23 N25 Co2 113.11(14) . . ?
C23 N25 C26 115.81(17) . . ?
C26 N25 Co2 130.87(13) . . ?
C52 N51 Ga1 120.36(14) . . ?
C52 N51 C45 121.01(17) . . ?
C45 N51 Ga1 118.50(13) . . ?
C58 N55 Ga1 119.76(13) . . ?
C54 N55 Ga1 119.78(14) . . ?
C54 N55 C58 120.45(17) . . ?
N25 C23 C13 134.60(19) . . ?
N25 C23 C24 115.96(18) . . ?
C24 C23 C13 109.42(17) . . ?
C59 C58 N55 117.4(2) . . ?
C63 C58 N55 120.6(2) . . ?
C63 C58 C59 121.9(2) . . ?
C14 C13 C23 104.39(18) . . ?
C22 C13 C23 136.5(2) . . ?
C22 C13 C14 119.16(19) . . ?
C14 C15 C24 105.01(17) . . ?
C16 C15 C24 136.1(2) . . ?
C16 C15 C14 118.86(19) . . ?
N35 C24 C23 115.42(18) . . ?
N35 C24 C15 136.45(19) . . ?
C23 C24 C15 108.11(18) . . ?
C41 C36 N35 119.89(19) . . ?
C41 C36 C37 121.0(2) . . ?
C37 C36 N35 119.06(19) . . ?
C27 C26 N25 118.53(19) . . ?
C31 C26 N25 120.0(2) . . ?
C31 C26 C27 121.3(2) . . ?
C15 C14 C13 113.05(18) . . ?
C19 C14 C13 123.1(2) . . ?
C19 C14 C15 123.9(2) . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.1(2) . . ?
C17 C16 H16 120.9 . . ?
N51 C52 C53 123.70(19) . . ?
N51 C52 C57 120.2(2) . . ?
C53 C52 C57 116.10(19) . . ?
C13 C22 H22 120.9 . . ?
C13 C22 C21 118.3(2) . . ?
C21 C22 H22 120.9 . . ?
C26 C27 C33 121.2(2) . . ?
C28 C27 C26 118.3(2) . . ?
C28 C27 C33 120.5(2) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 C22 122.5(2) . . ?
C20 C21 H21 118.8 . . ?
C14 C19 C20 116.7(2) . . ?
C14 C19 C18 115.8(2) . . ?
C20 C19 C18 127.4(2) . . ?
C58 C59 C64 121.7(2) . . ?
C60 C59 C58 117.8(2) . . ?
C60 C59 C64 120.5(2) . . ?
C36 C41 C40 118.6(2) . . ?
C36 C41 C43 121.4(2) . . ?
C40 C41 C43 119.9(2) . . ?
C50 C45 N51 118.62(19) . . ?
C46 C45 N51 120.02(19) . . ?
C46 C45 C50 121.3(2) . . ?
N55 C54 C53 124.1(2) . . ?
N55 C54 C56 119.2(2) . . ?
C53 C54 C56 116.7(2) . . ?
C21 C20 C19 120.30(19) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.6(2) . . ?
C18 C17 H17 118.7 . . ?
C58 C63 C67 123.96(19) . . ?
C58 C63 C62 117.7(2) . . ?
C62 C63 C67 118.3(2) . . ?
C63 C67 H67 108.1 . . ?
C63 C67 C69 111.7(2) . . ?
C63 C67 C68 111.1(2) . . ?
C69 C67 H67 108.1 . . ?
C69 C67 C68 109.8(2) . . ?
C68 C67 H67 108.1 . . ?
C26 C31 C30 118.0(2) . . ?
C26 C31 C34 121.1(2) . . ?
C30 C31 C34 120.8(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C36 C37 C42 121.1(2) . . ?
C38 C37 C36 118.2(2) . . ?
C38 C37 C42 120.6(2) . . ?
C45 C50 C73 121.4(2) . . ?
C49 C50 C45 118.1(2) . . ?
C49 C50 C73 120.5(2) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 C41 121.9(2) . . ?
C39 C40 H40 119.1 . . ?
C45 C46 C70 123.4(2) . . ?
C47 C46 C45 117.7(2) . . ?
C47 C46 C70 118.9(2) . . ?
C59 C64 H64 107.3 . . ?
C59 C64 C66 111.3(2) . . ?
C66 C64 H64 107.3 . . ?
C65 C64 C59 113.8(2) . . ?
C65 C64 H64 107.3 . . ?
C65 C64 C66 109.6(2) . . ?
C52 C53 H53 115.7 . . ?
C54 C53 C52 128.6(2) . . ?
C54 C53 H53 115.7 . . ?
C46 C70 H70 108.2 . . ?
C46 C70 C72 112.0(2) . . ?
C46 C70 C71 110.8(2) . . ?
C72 C70 H70 108.2 . . ?
C72 C70 C71 109.3(2) . . ?
C71 C70 H70 108.2 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(2) . . ?
C61 C60 H60 119.4 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C50 C73 H73 107.3 . . ?
C50 C73 C75 113.2(2) . . ?
C50 C73 C74 111.36(19) . . ?
C75 C73 H73 107.3 . . ?
C74 C73 H73 107.3 . . ?
C74 C73 C75 110.0(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.0(2) . . ?
C29 C28 H28 119.0 . . ?
C40 C39 C44 120.8(2) . . ?
C38 C39 C40 117.9(2) . . ?
C38 C39 C44 121.2(2) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 C31 122.0(2) . . ?
C29 C30 H30 119.0 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C10 C9 P4 108.71(17) . . ?
C10 C9 C11 110.2(2) . . ?
C10 C9 C12 109.5(3) . . ?
C11 C9 P4 108.94(18) . . ?
C11 C9 C12 110.2(3) . . ?
C12 C9 P4 109.16(19) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.3(2) . . ?
C39 C38 H38 118.9 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.3(2) . . ?
C62 C61 H61 119.9 . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.3(2) . . ?
C48 C49 H49 119.3 . . ?
C28 C29 C30 118.5(2) . . ?
C28 C29 C32 120.7(3) . . ?
C30 C29 C32 120.9(3) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 121.1(2) . . ?
C61 C62 H62 119.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(2) . . ?
C48 C47 H47 119.1 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C49 C48 H48 120.1 . . ?
C47 C48 C49 119.8(2) . . ?
C47 C48 H48 120.1 . . ?
C78 C77 H77 121.1 . . ?
C76 C77 H77 121.1 . . ?
C76 C77 C78 117.9(3) . . ?
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 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.5(3) . . ?
C79 C78 H78 119.7 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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 . . ?
F82 C76 C77 119.3(3) . . ?
F82 C76 C81 118.0(3) . . ?
C77 C76 C81 122.7(3) . . ?
C84 C85 H85 119.0 . . ?
C86 C85 H85 119.0 . . ?
C86 C85 C84 122.1(3) . . ?
F89 C85 C84 119.8(4) . . ?
F89 C85 C86 118.1(4) . . ?
C83 C88 H88 120.2 . . ?
C87 C88 H88 120.2 . . ?
C87 C88 C83 119.6(3) . . ?
C85 C84 H84 120.7 . . ?
C85 C84 C83 118.6(3) . . ?
C83 C84 H84 120.7 . . ?
C76 C81 H81 120.7 . . ?
C80 C81 C76 118.6(3) . . ?
C80 C81 H81 120.7 . . ?
C88 C83 C84 119.5(3) . . ?
C88 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C88 C87 H87 118.9 . . ?
C88 C87 C86 122.1(4) . . ?
C86 C87 H87 118.9 . . ?
F90 C87 C88 115.5(4) . . ?
F90 C87 C86 122.2(4) . . ?
C81 C80 H80 119.8 . . ?
C81 C80 C79 120.4(3) . . ?
C79 C80 H80 119.8 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C78 C79 C80 119.8(4) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C85 C86 C87 118.0(3) . . ?
C85 C86 H86 121.0 . . ?
C87 C86 H86 121.0 . . ?

_olex2_date_sample_data_collection 2018-05-09
_olex2_submission_original_sample_id zic111
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.674
_oxdiff_exptl_absorpt_empirical_full_min 0.588
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
