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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-co
_database_code_depnum_ccdc_archive 'CCDC 1906460'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Co N4 O2, C24 H20 B, 2(C4 H8 O2)'
_chemical_formula_sum            'C64 H80 B Co N4 O6'
_chemical_formula_weight         1071.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C64H79BCoN4O6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   11.0684(4)
_cell_length_b                   11.8545(4)
_cell_length_c                   22.1063(8)
_cell_angle_alpha                95.654(3)
_cell_angle_beta                 92.389(3)
_cell_angle_gamma                99.975(3)
_cell_volume                     2837.72(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8910
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      73.7910
_cell_measurement_theta_min      4.0240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.802
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.618
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -5 -3 0.1236
1 2 -14 0.0486
-1 -2 14 0.0513
1 6 -10 0.0684
-6 4 -3 0.1408
-1 -6 10 0.0406
5 -5 6 0.1215
1 7 -7 0.0800
0 -7 7 0.0348
1 7 -3 0.0879
1 6 7 0.0768
0 -6 -6 0.0223
-5 2 -10 0.1141
0 1 14 0.0347
1 -3 -12 0.0377
-5 7 -2 0.1042

_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.093
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
5.7844 -5.2600 -2.7073 0.1461 0.6129 0.7765
0.6706 2.2851 -13.9945 0.1956 0.8142 -0.5466
-1.2729 -1.6896 14.0504 -0.2078 -0.8658 0.4553
0.8788 5.8433 -9.8099 -0.3398 0.6264 -0.7015
-6.4107 4.2811 -2.8524 0.2048 -0.3750 -0.9041
-0.5550 -5.9507 9.7813 0.3242 -0.5978 0.7332
5.3856 -5.1065 5.8028 -0.1343 0.1261 0.9829
0.8194 6.7187 -7.2565 -0.5155 0.4896 -0.7033
-0.2454 -6.8279 7.4025 0.4724 -0.4488 0.7585
1.0061 7.2942 -2.7104 -0.7510 0.2661 -0.6043
0.9134 5.8285 7.2270 -0.9392 -0.2785 -0.2009
-0.4127 -6.3016 -6.3240 0.9138 0.2709 0.3028
-4.6801 2.0235 -10.4397 0.5576 0.1662 -0.8133
0.4108 1.3049 13.6766 -0.6512 -0.6873 0.3218
1.1141 -3.4309 -12.1462 0.6880 0.7257 0.0091
-4.5460 6.6572 -2.3083 -0.2219 -0.2330 -0.9468

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.070
_diffrn_reflns_theta_min         3.808
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -14.00   1.00    6.00    --  -41.87 -57.00 -60.00  100
  2  ω    -29.00  -3.00   1.00    6.00    --  -41.87 125.00  60.00   26
  3  ω    -46.00  24.00   1.00    6.00    --  -41.87  38.00-120.00   70
  4  ω    -49.00  32.00   1.00    6.00    --  -41.87  38.00  90.00   81
  5  ω     14.00  58.00   1.00    6.00    --   41.87 -99.00 150.00   44
  6  ω     41.00  97.00   1.00    6.00    --   41.87-125.00 -60.00   56
  7  ω     26.00  87.00   1.00   30.00    --  105.57 -94.00 -30.00   61
  8  ω     24.00 109.00   1.00   30.00    --  105.57 -94.00 150.00   85
  9  ω     66.00  93.00   1.00   30.00    --  105.57 -45.00 120.00   27
 10  ω     45.00  73.00   1.00   30.00    --  105.57 -30.00  30.00   28
 11  ω     93.00 173.00   1.00   30.00    --  105.57  30.00   0.00   80
 12  ω    103.00 129.00   1.00   30.00    --  105.57 -61.00-120.00   26
 13  ω     36.00  94.00   1.00   30.00    --  105.57 -94.00-120.00   58
 14  ω     32.00 118.00   1.00   30.00    --  105.57-125.00 120.00   86
 15  ω     29.00  89.00   1.00   30.00    --  105.57 -30.00 -30.00   60
 16  ω     34.00  83.00   1.00   30.00    --  105.57 -61.00-120.00   49
 17  ω     51.00  86.00   1.00   30.00    --  105.57 -30.00  90.00   35
 18  ω     51.00  88.00   1.00   30.00    --  105.57 -94.00  30.00   37
 19  ω     90.00 118.00   1.00   30.00    --  105.57-125.00   0.00   28
 20  ω     54.00 177.00   1.00   30.00    --  105.57  15.00 -60.00  123
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0858850000
_diffrn_orient_matrix_UB_12      -0.1041570000
_diffrn_orient_matrix_UB_13      -0.0350981000
_diffrn_orient_matrix_UB_21      0.0854713000
_diffrn_orient_matrix_UB_22      0.0048922000
_diffrn_orient_matrix_UB_23      -0.0532871000
_diffrn_orient_matrix_UB_31      0.0732271000
_diffrn_orient_matrix_UB_32      -0.0821078000
_diffrn_orient_matrix_UB_33      0.0291620000
_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                10427
_reflns_number_total             11189
_reflns_odcompleteness_completeness 99.96
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.045
_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)+(0.0580P)²+0.6293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1041
_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:
 C15(H15A,H15B), C21(H21A,H21B), C22(H22A,H22B), C28(H28A,H28B), C29(H29A,
 H29B), C31(H31A,H31B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.69297(2) 0.64178(2) 0.26779(2) 0.01758(7) Uani 1 1 d . . . . .
O1 O 0.70197(10) 0.79722(9) 0.25429(5) 0.0214(2) Uani 1 1 d . . . . .
O2 O 0.77944(10) 0.62136(9) 0.19751(5) 0.0224(2) Uani 1 1 d . . . . .
N1 N 0.83717(12) 0.67533(11) 0.33053(6) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.52819(12) 0.57748(11) 0.22471(6) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.69269(11) 0.48765(11) 0.27860(6) 0.0196(2) Uani 1 1 d . . . . .
N4 N 0.60402(12) 0.66942(11) 0.33550(6) 0.0198(2) Uani 1 1 d . . . . .
C1 C 0.76553(14) 0.81719(13) 0.20458(7) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.80761(14) 0.72295(13) 0.17372(7) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.87479(14) 0.73766(14) 0.12168(7) 0.0235(3) Uani 1 1 d . . . . .
C4 C 0.89948(15) 0.84882(14) 0.10340(7) 0.0250(3) Uani 1 1 d . . . . .
H4 H 0.944962 0.860153 0.069388 0.030 Uiso 1 1 calc R . . . .
C5 C 0.85935(15) 0.94358(14) 0.13358(7) 0.0239(3) Uani 1 1 d . . . . .
C6 C 0.79066(15) 0.92588(13) 0.18444(7) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.761532 0.987093 0.204969 0.028 Uiso 1 1 calc R . . . .
C7 C 0.91809(16) 0.63515(15) 0.08675(8) 0.0285(3) Uani 1 1 d . . . . .
C8 C 0.80648(19) 0.54365(16) 0.06257(9) 0.0363(4) Uani 1 1 d . . . . .
H8A H 0.760391 0.518230 0.096069 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.833966 0.479310 0.041048 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.755269 0.576166 0.035475 0.054 Uiso 1 1 calc GR . . . .
C9 C 1.00025(18) 0.58144(17) 0.12900(9) 0.0372(4) Uani 1 1 d . . . . .
H9A H 1.069204 0.638710 0.145219 0.056 Uiso 1 1 calc GR . . . .
H9B H 1.029071 0.518966 0.106429 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.953913 0.553041 0.161805 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.9921(2) 0.67125(17) 0.03249(10) 0.0420(5) Uani 1 1 d . . . . .
H10A H 0.940982 0.701522 0.004300 0.063 Uiso 1 1 calc GR . . . .
H10B H 1.019662 0.605515 0.012516 0.063 Uiso 1 1 calc GR . . . .
H10C H 1.061803 0.729320 0.046703 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.89144(17) 1.06179(14) 0.10982(8) 0.0299(4) Uani 1 1 d . . . . .
C12 C 0.8257(2) 1.05711(18) 0.04710(9) 0.0417(5) Uani 1 1 d . . . . .
H12A H 0.850230 0.998093 0.019864 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.847304 1.130179 0.031433 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.738484 1.040107 0.050642 0.063 Uiso 1 1 calc GR . . . .
C13 C 1.0302(2) 1.09216(17) 0.10404(10) 0.0427(5) Uani 1 1 d . . . . .
H13A H 1.071926 1.095309 0.143293 0.064 Uiso 1 1 calc GR . . . .
H13B H 1.049745 1.165771 0.088732 0.064 Uiso 1 1 calc GR . . . .
H13C H 1.056109 1.034469 0.076472 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.8527(2) 1.15749(16) 0.15224(10) 0.0435(5) Uani 1 1 d . . . . .
H14A H 0.765511 1.140651 0.156067 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.873903 1.229682 0.135639 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.894363 1.162162 0.191612 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.80101(16) 0.76013(14) 0.37814(7) 0.0262(3) Uani 1 1 d . . . . .
H15A H 0.822024 0.837442 0.366311 0.031 Uiso 1 1 calc R . . . .
H15B H 0.845218 0.757464 0.416643 0.031 Uiso 1 1 calc R . . . .
C16 C 0.66517(15) 0.73110(13) 0.38510(7) 0.0230(3) Uani 1 1 d . . . . .
C17 C 0.60131(17) 0.76471(14) 0.43408(7) 0.0279(3) Uani 1 1 d . . . . .
H17 H 0.642338 0.807980 0.468600 0.033 Uiso 1 1 calc R . . . .
C18 C 0.47456(18) 0.73233(15) 0.43048(8) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.430088 0.754091 0.463073 0.036 Uiso 1 1 calc R . . . .
C19 C 0.41298(16) 0.66801(14) 0.37907(8) 0.0274(3) Uani 1 1 d . . . . .
H19 H 0.327958 0.645848 0.376871 0.033 Uiso 1 1 calc R . . . .
C20 C 0.48182(14) 0.63761(13) 0.33094(7) 0.0221(3) Uani 1 1 d . . . . .
C21 C 0.43263(15) 0.56898(15) 0.27178(7) 0.0254(3) Uani 1 1 d . . . . .
H21A H 0.361073 0.597068 0.256682 0.031 Uiso 1 1 calc R . . . .
H21B H 0.407112 0.488887 0.278434 0.031 Uiso 1 1 calc R . . . .
C22 C 0.54011(15) 0.45917(13) 0.19773(7) 0.0233(3) Uani 1 1 d . . . . .
H22A H 0.579210 0.463533 0.159362 0.028 Uiso 1 1 calc R . . . .
H22B H 0.459396 0.411407 0.190025 0.028 Uiso 1 1 calc R . . . .
C23 C 0.61612(14) 0.40750(13) 0.24164(7) 0.0217(3) Uani 1 1 d . . . . .
C24 C 0.61851(16) 0.29175(14) 0.24476(8) 0.0261(3) Uani 1 1 d . . . . .
H24 H 0.563406 0.235045 0.220816 0.031 Uiso 1 1 calc R . . . .
C25 C 0.70567(16) 0.26287(14) 0.28471(8) 0.0273(3) Uani 1 1 d . . . . .
H25 H 0.710293 0.185731 0.286748 0.033 Uiso 1 1 calc R . . . .
C26 C 0.78602(15) 0.34732(14) 0.32167(7) 0.0252(3) Uani 1 1 d . . . . .
H26 H 0.844982 0.327839 0.348002 0.030 Uiso 1 1 calc R . . . .
C27 C 0.77580(14) 0.46129(13) 0.31819(7) 0.0218(3) Uani 1 1 d . . . . .
C28 C 0.84693(15) 0.56437(13) 0.35724(8) 0.0251(3) Uani 1 1 d . . . . .
H28A H 0.932653 0.556646 0.361152 0.030 Uiso 1 1 calc R . . . .
H28B H 0.815807 0.567212 0.397631 0.030 Uiso 1 1 calc R . . . .
C29 C 0.95552(15) 0.72444(16) 0.30462(8) 0.0299(4) Uani 1 1 d . . . . .
H29A H 0.941561 0.787508 0.281967 0.036 Uiso 1 1 calc R . . . .
H29B H 0.978552 0.665550 0.275990 0.036 Uiso 1 1 calc R . . . .
C30 C 1.06278(17) 0.76836(19) 0.35112(10) 0.0423(5) Uani 1 1 d . . . . .
H30A H 1.135141 0.794877 0.330416 0.063 Uiso 1 1 calc GR . . . .
H30B H 1.077042 0.707120 0.374333 0.063 Uiso 1 1 calc GR . . . .
H30C H 1.043804 0.830800 0.377961 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.49634(16) 0.64867(14) 0.17597(7) 0.0267(3) Uani 1 1 d . . . . .
H31A H 0.565197 0.661561 0.150231 0.032 Uiso 1 1 calc R . . . .
H31B H 0.485692 0.723198 0.195163 0.032 Uiso 1 1 calc R . . . .
C32 C 0.38151(18) 0.59677(17) 0.13589(9) 0.0349(4) Uani 1 1 d . . . . .
H32A H 0.365552 0.649885 0.107739 0.052 Uiso 1 1 calc GR . . . .
H32B H 0.312875 0.581464 0.160857 0.052 Uiso 1 1 calc GR . . . .
H32C H 0.393524 0.526140 0.113740 0.052 Uiso 1 1 calc GR . . . .
C33 C 0.70889(13) 0.81153(13) 0.60033(7) 0.0199(3) Uani 1 1 d . . . . .
C34 C 0.74126(14) 0.91955(13) 0.57898(7) 0.0224(3) Uani 1 1 d . . . . .
H34 H 0.823502 0.946533 0.573119 0.027 Uiso 1 1 calc R . . . .
C35 C 0.65495(15) 0.98819(14) 0.56617(8) 0.0263(3) Uani 1 1 d . . . . .
H35 H 0.680479 1.059558 0.552318 0.032 Uiso 1 1 calc R . . . .
C36 C 0.53158(15) 0.95073(14) 0.57396(8) 0.0258(3) Uani 1 1 d . . . . .
H36 H 0.473738 0.995780 0.564811 0.031 Uiso 1 1 calc R . . . .
C37 C 0.49563(14) 0.84472(14) 0.59567(7) 0.0240(3) Uani 1 1 d . . . . .
H37 H 0.413176 0.818672 0.601499 0.029 Uiso 1 1 calc R . . . .
C38 C 0.58258(14) 0.77740(13) 0.60873(7) 0.0223(3) Uani 1 1 d . . . . .
H38 H 0.556458 0.707067 0.623587 0.027 Uiso 1 1 calc R . . . .
C39 C 0.79860(13) 0.69393(13) 0.68518(7) 0.0221(3) Uani 1 1 d . . . . .
C40 C 0.74133(15) 0.75433(14) 0.72987(7) 0.0254(3) Uani 1 1 d . . . . .
H40 H 0.699222 0.810981 0.718377 0.031 Uiso 1 1 calc R . . . .
C41 C 0.74461(17) 0.73340(15) 0.79069(8) 0.0312(4) Uani 1 1 d . . . . .
H41 H 0.704926 0.775592 0.818731 0.037 Uiso 1 1 calc R . . . .
C42 C 0.80675(17) 0.64994(16) 0.80970(8) 0.0342(4) Uani 1 1 d . . . . .
H42 H 0.810161 0.636347 0.850407 0.041 Uiso 1 1 calc R . . . .
C43 C 0.86358(17) 0.58727(17) 0.76695(9) 0.0344(4) Uani 1 1 d . . . . .
H43 H 0.905381 0.530708 0.778848 0.041 Uiso 1 1 calc R . . . .
C44 C 0.85839(15) 0.60858(15) 0.70622(8) 0.0293(3) Uani 1 1 d . . . . .
H44 H 0.896186 0.564384 0.678270 0.035 Uiso 1 1 calc R . . . .
C45 C 0.78633(14) 0.61108(13) 0.56583(7) 0.0208(3) Uani 1 1 d . . . . .
C46 C 0.68125(14) 0.57420(13) 0.52660(7) 0.0220(3) Uani 1 1 d . . . . .
H46 H 0.619593 0.618477 0.527620 0.026 Uiso 1 1 calc R . . . .
C47 C 0.66478(15) 0.47410(15) 0.48605(7) 0.0267(3) Uani 1 1 d . . . . .
H47 H 0.594165 0.454048 0.460231 0.032 Uiso 1 1 calc R . . . .
C48 C 0.75359(16) 0.40425(14) 0.48412(7) 0.0271(3) Uani 1 1 d . . . . .
H48 H 0.741882 0.335962 0.458279 0.033 Uiso 1 1 calc R . . . .
C49 C 0.85989(15) 0.43845(14) 0.52149(8) 0.0264(3) Uani 1 1 d . . . . .
H49 H 0.920749 0.393270 0.520526 0.032 Uiso 1 1 calc R . . . .
C50 C 0.87588(14) 0.53996(14) 0.56037(8) 0.0243(3) Uani 1 1 d . . . . .
H50 H 0.949280 0.562120 0.583972 0.029 Uiso 1 1 calc R . . . .
C51 C 0.94744(13) 0.80061(12) 0.60882(7) 0.0199(3) Uani 1 1 d . . . . .
C52 C 1.00110(15) 0.80365(14) 0.55256(8) 0.0260(3) Uani 1 1 d . . . . .
H52 H 0.958660 0.759314 0.518702 0.031 Uiso 1 1 calc R . . . .
C53 C 1.11517(16) 0.87013(15) 0.54509(9) 0.0336(4) Uani 1 1 d . . . . .
H53 H 1.147508 0.869400 0.506926 0.040 Uiso 1 1 calc R . . . .
C54 C 1.18026(15) 0.93730(14) 0.59467(10) 0.0328(4) Uani 1 1 d . . . . .
H54 H 1.256719 0.981555 0.590163 0.039 Uiso 1 1 calc R . . . .
C55 C 1.13021(16) 0.93779(14) 0.65099(9) 0.0295(4) Uani 1 1 d . . . . .
H55 H 1.172788 0.983319 0.684452 0.035 Uiso 1 1 calc R . . . .
C56 C 1.01600(15) 0.87020(13) 0.65781(8) 0.0243(3) Uani 1 1 d . . . . .
H56 H 0.984348 0.871387 0.696137 0.029 Uiso 1 1 calc R . . . .
B1 B 0.80852(15) 0.72827(14) 0.61489(8) 0.0199(3) Uani 1 1 d . . . . .
O3 O 0.51759(18) 0.19723(16) -0.03704(7) 0.0562(4) Uani 1 1 d . . . . .
O4 O 0.45141(18) 0.27778(18) 0.07874(8) 0.0626(5) Uani 1 1 d . . . . .
C61 C 0.4074(2) 0.2394(2) -0.02928(11) 0.0529(6) Uani 1 1 d . . . . .
H61A H 0.345524 0.199625 -0.060074 0.063 Uiso 1 1 calc R . . . .
H61B H 0.420859 0.320820 -0.034469 0.063 Uiso 1 1 calc R . . . .
C62 C 0.3619(2) 0.2218(3) 0.03345(12) 0.0616(7) Uani 1 1 d . . . . .
H62A H 0.286640 0.252451 0.038172 0.074 Uiso 1 1 calc R . . . .
H62B H 0.343964 0.140109 0.037880 0.074 Uiso 1 1 calc R . . . .
C63 C 0.5610(3) 0.2344(3) 0.07105(11) 0.0649(7) Uani 1 1 d . . . . .
H63A H 0.546241 0.152414 0.074886 0.078 Uiso 1 1 calc R . . . .
H63B H 0.622643 0.272029 0.102461 0.078 Uiso 1 1 calc R . . . .
C64 C 0.6068(2) 0.2552(3) 0.00958(12) 0.0613(7) Uani 1 1 d . . . . .
H64A H 0.622121 0.337263 0.005849 0.074 Uiso 1 1 calc R . . . .
H64B H 0.683506 0.227160 0.004922 0.074 Uiso 1 1 calc R . . . .
O5 O 0.42765(19) 0.04149(13) 0.19953(8) 0.0576(4) Uani 1 1 d . . . . .
O6 O 0.29743(15) -0.16893(13) 0.23059(9) 0.0543(4) Uani 1 1 d . . . . .
C57 C 0.3515(5) -0.0375(3) 0.15666(14) 0.1031(16) Uani 1 1 d . . . . .
H57A H 0.399913 -0.088592 0.136024 0.124 Uiso 1 1 calc R . . . .
H57B H 0.317043 0.003780 0.126376 0.124 Uiso 1 1 calc R . . . .
C58 C 0.2497(4) -0.1070(3) 0.1864(2) 0.1037(15) Uani 1 1 d . . . . .
H58A H 0.199178 -0.056380 0.205682 0.124 Uiso 1 1 calc R . . . .
H58B H 0.198345 -0.160522 0.155823 0.124 Uiso 1 1 calc R . . . .
C59 C 0.3698(3) -0.0889(2) 0.27375(11) 0.0543(6) Uani 1 1 d . . . . .
H59A H 0.402954 -0.129239 0.304871 0.065 Uiso 1 1 calc R . . . .
H59B H 0.319007 -0.038733 0.293213 0.065 Uiso 1 1 calc R . . . .
C60 C 0.4720(2) -0.0185(2) 0.24615(14) 0.0593(7) Uani 1 1 d . . . . .
H60A H 0.519339 0.036640 0.277405 0.071 Uiso 1 1 calc R . . . .
H60B H 0.526064 -0.067928 0.229021 0.071 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
Co1 O1 1.8818(11) . ?
Co1 O2 1.8758(11) . ?
Co1 N1 2.0290(13) . ?
Co1 N2 2.0112(13) . ?
Co1 N3 1.8654(13) . ?
Co1 N4 1.8589(13) . ?
O1 C1 1.3479(19) . ?
O2 C2 1.3537(19) . ?
N1 C15 1.498(2) . ?
N1 C28 1.5123(19) . ?
N1 C29 1.499(2) . ?
N2 C21 1.5123(19) . ?
N2 C22 1.4986(19) . ?
N2 C31 1.499(2) . ?
N3 C23 1.341(2) . ?
N3 C27 1.340(2) . ?
N4 C16 1.343(2) . ?
N4 C20 1.336(2) . ?
C1 C2 1.410(2) . ?
C1 C6 1.391(2) . ?
C2 C3 1.404(2) . ?
C3 C4 1.401(2) . ?
C3 C7 1.533(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(2) . ?
C5 C6 1.396(2) . ?
C5 C11 1.534(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.534(3) . ?
C7 C9 1.534(3) . ?
C7 C10 1.534(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.530(3) . ?
C11 C13 1.529(3) . ?
C11 C14 1.531(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.501(2) . ?
C16 C17 1.381(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(2) . ?
C20 C21 1.499(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.501(2) . ?
C23 C24 1.385(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(2) . ?
C27 C28 1.503(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.522(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.519(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.402(2) . ?
C33 C38 1.412(2) . ?
C33 B1 1.644(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.395(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.400(2) . ?
C39 C44 1.406(2) . ?
C39 B1 1.648(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.400(2) . ?
C45 C50 1.410(2) . ?
C45 B1 1.652(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.395(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.390(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.389(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.401(2) . ?
C51 C56 1.403(2) . ?
C51 B1 1.643(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.393(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.385(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.397(2) . ?
C56 H56 0.9300 . ?
O3 C61 1.406(3) . ?
O3 C64 1.432(3) . ?
O4 C62 1.408(3) . ?
O4 C63 1.407(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.516(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.498(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
O5 C57 1.404(4) . ?
O5 C60 1.426(3) . ?
O6 C58 1.416(4) . ?
O6 C59 1.395(3) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.492(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.477(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 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
O1 Co1 N1 93.97(5) . . ?
O1 Co1 N2 98.74(5) . . ?
O2 Co1 O1 88.30(5) . . ?
O2 Co1 N1 98.78(5) . . ?
O2 Co1 N2 93.82(5) . . ?
N2 Co1 N1 162.35(5) . . ?
N3 Co1 O1 176.52(5) . . ?
N3 Co1 O2 88.57(5) . . ?
N3 Co1 N1 85.00(5) . . ?
N3 Co1 N2 82.99(5) . . ?
N4 Co1 O1 88.57(5) . . ?
N4 Co1 O2 176.55(5) . . ?
N4 Co1 N1 82.90(6) . . ?
N4 Co1 N2 85.22(5) . . ?
N4 Co1 N3 94.59(5) . . ?
C1 O1 Co1 108.99(9) . . ?
C2 O2 Co1 109.57(9) . . ?
C15 N1 Co1 104.18(9) . . ?
C15 N1 C28 109.90(12) . . ?
C15 N1 C29 110.88(13) . . ?
C28 N1 Co1 107.75(9) . . ?
C29 N1 Co1 112.86(10) . . ?
C29 N1 C28 111.01(12) . . ?
C21 N2 Co1 108.18(9) . . ?
C22 N2 Co1 104.49(9) . . ?
C22 N2 C21 109.80(12) . . ?
C22 N2 C31 110.71(12) . . ?
C31 N2 Co1 112.38(10) . . ?
C31 N2 C21 111.05(12) . . ?
C23 N3 Co1 117.58(10) . . ?
C27 N3 Co1 119.32(11) . . ?
C27 N3 C23 122.78(14) . . ?
C16 N4 Co1 117.70(11) . . ?
C20 N4 Co1 119.11(11) . . ?
C20 N4 C16 122.85(14) . . ?
O1 C1 C2 117.13(14) . . ?
O1 C1 C6 122.14(14) . . ?
C6 C1 C2 120.73(14) . . ?
O2 C2 C1 115.98(13) . . ?
O2 C2 C3 123.86(14) . . ?
C3 C2 C1 120.16(14) . . ?
C2 C3 C7 120.64(14) . . ?
C4 C3 C2 117.27(14) . . ?
C4 C3 C7 122.09(14) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.48(15) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C11 119.34(14) . . ?
C6 C5 C4 117.97(14) . . ?
C6 C5 C11 122.69(14) . . ?
C1 C6 C5 120.37(14) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C3 C7 C8 109.71(14) . . ?
C3 C7 C9 110.06(14) . . ?
C3 C7 C10 111.83(14) . . ?
C9 C7 C8 108.91(15) . . ?
C9 C7 C10 107.99(15) . . ?
C10 C7 C8 108.28(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C5 109.02(14) . . ?
C12 C11 C14 108.65(16) . . ?
C13 C11 C5 109.78(15) . . ?
C13 C11 C12 109.11(16) . . ?
C13 C11 C14 108.08(16) . . ?
C14 C11 C5 112.15(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
N1 C15 C16 109.34(12) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N4 C16 C15 112.74(14) . . ?
N4 C16 C17 119.87(16) . . ?
C17 C16 C15 127.32(15) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.30(16) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.06(15) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.14(16) . . ?
C20 C19 H19 120.9 . . ?
N4 C20 C19 119.77(15) . . ?
N4 C20 C21 114.05(13) . . ?
C19 C20 C21 126.18(15) . . ?
N2 C21 H21A 109.4 . . ?
N2 C21 H21B 109.4 . . ?
C20 C21 N2 111.35(13) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N2 C22 H22A 109.9 . . ?
N2 C22 H22B 109.9 . . ?
N2 C22 C23 108.76(12) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
N3 C23 C22 112.52(13) . . ?
N3 C23 C24 119.93(14) . . ?
C24 C23 C22 127.45(14) . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 118.04(15) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.10(15) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.10(15) . . ?
C27 C26 H26 121.0 . . ?
N3 C27 C26 119.97(15) . . ?
N3 C27 C28 113.55(13) . . ?
C26 C27 C28 126.43(14) . . ?
N1 C28 H28A 109.3 . . ?
N1 C28 H28B 109.3 . . ?
C27 C28 N1 111.64(12) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N1 C29 H29A 108.5 . . ?
N1 C29 H29B 108.5 . . ?
N1 C29 C30 115.27(15) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 108.5 . . ?
N2 C31 H31B 108.5 . . ?
N2 C31 C32 115.21(14) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
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 . . ?
C34 C33 C38 115.24(14) . . ?
C34 C33 B1 123.54(13) . . ?
C38 C33 B1 121.21(13) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.60(14) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.42(15) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.88(14) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.21(14) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 118.7 . . ?
C37 C38 C33 122.64(15) . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C44 114.84(15) . . ?
C40 C39 B1 123.03(14) . . ?
C44 C39 B1 121.83(14) . . ?
C39 C40 H40 118.5 . . ?
C41 C40 C39 122.94(16) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.31(17) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.72(16) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.21(17) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 118.5 . . ?
C43 C44 C39 122.97(17) . . ?
C43 C44 H44 118.5 . . ?
C46 C45 C50 114.59(14) . . ?
C46 C45 B1 124.44(13) . . ?
C50 C45 B1 120.97(13) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 C45 123.04(14) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.20(15) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.7 . . ?
C49 C48 C47 118.64(15) . . ?
C49 C48 H48 120.7 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.21(15) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 118.4 . . ?
C49 C50 C45 123.23(15) . . ?
C49 C50 H50 118.4 . . ?
C52 C51 C56 115.50(14) . . ?
C52 C51 B1 121.46(14) . . ?
C56 C51 B1 122.85(14) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 C51 122.94(16) . . ?
C53 C52 H52 118.5 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.80(17) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.22(16) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.30(16) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56 118.9 . . ?
C55 C56 C51 122.24(16) . . ?
C55 C56 H56 118.9 . . ?
C33 B1 C39 110.16(12) . . ?
C33 B1 C45 110.84(12) . . ?
C39 B1 C45 110.57(12) . . ?
C51 B1 C33 108.34(12) . . ?
C51 B1 C39 108.04(12) . . ?
C51 B1 C45 108.81(12) . . ?
C61 O3 C64 108.56(18) . . ?
C63 O4 C62 109.4(2) . . ?
O3 C61 H61A 109.5 . . ?
O3 C61 H61B 109.5 . . ?
O3 C61 C62 110.8(2) . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
O4 C62 C61 110.2(2) . . ?
O4 C62 H62A 109.6 . . ?
O4 C62 H62B 109.6 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
O4 C63 H63A 109.7 . . ?
O4 C63 H63B 109.7 . . ?
O4 C63 C64 110.0(2) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
O3 C64 C63 109.9(2) . . ?
O3 C64 H64A 109.7 . . ?
O3 C64 H64B 109.7 . . ?
C63 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C57 O5 C60 109.4(2) . . ?
C59 O6 C58 107.6(2) . . ?
O5 C57 H57A 109.4 . . ?
O5 C57 H57B 109.4 . . ?
O5 C57 C58 111.2(3) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
O6 C58 C57 110.6(3) . . ?
O6 C58 H58A 109.5 . . ?
O6 C58 H58B 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
O6 C59 H59A 109.2 . . ?
O6 C59 H59B 109.2 . . ?
O6 C59 C60 111.9(2) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
O5 C60 C59 111.2(2) . . ?
O5 C60 H60A 109.4 . . ?
O5 C60 H60B 109.4 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?

_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 1.749
_oxdiff_exptl_absorpt_empirical_full_min 0.665

# start Validation Reply Form
_vrf_PLAT243_2-co                
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of        C57 Check 
RESPONSE: The oxygen atoms of the dioxane molecule have lower thermal motion
than the carbon atoms, which appear to be more affected by the high thermal
motion of the molecule and some possible slight disorder that coud not be
modeled.
;
_vrf_PLAT244_2-co                
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         O5 Check 
RESPONSE: The oxygen atoms of the dioxane molecule have lower thermal motion
than the carbon atoms, which appear to be more affected by the high thermal
motion of the molecule and some possible slight disorder that coud not be
modeled.
;
_vrf_PLAT250_2-co                
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.7 Note  
RESPONSE: Slight disorder of the crystal
;
_vrf_PLAT911_2-co                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: Reflections were not measured by the detector as they were in the 
detector rejection region
;

# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, dioxane'
####################################################################### 
# 
# 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_3-mn
_database_code_depnum_ccdc_archive 'CCDC 1906461'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H48 Mn N4 O2, C24 H20 B, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C64 H80 B Mn N4 O5'
_chemical_formula_weight         1051.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H80 B Mn N4 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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                   10.9915(2)
_cell_length_b                   13.6672(4)
_cell_length_c                   19.4001(6)
_cell_angle_alpha                99.531(3)
_cell_angle_beta                 94.045(2)
_cell_angle_gamma                93.356(2)
_cell_volume                     2859.65(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10551
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      76.9810
_cell_measurement_theta_min      4.4740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.283
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0346
-1 -2 1 0.2225
-2 0 1 0.3200
0 -1 0 0.1350
0 1 0 0.1350
0 0 -1 0.0346
2 0 -1 0.3200

_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.069
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
0.0031 -0.0231 1.0034 -0.0019 0.0795 -0.0139
-1.0049 -2.0032 0.8886 -0.2024 -0.0090 -0.1850
-1.9968 -0.0097 1.0231 0.0378 0.0106 -0.2840
-0.0042 -0.9915 -0.0629 -0.1099 -0.0270 -0.0180
0.0042 0.9915 0.0629 0.1099 0.0270 0.0180
-0.0031 0.0231 -1.0034 0.0019 -0.0795 0.0139
1.9968 0.0097 -1.0231 -0.0378 -0.0106 0.2840

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22065
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.133
_diffrn_reflns_theta_min         3.686
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -38.00   1.00    1.00    --  -40.81  57.00  30.00   31
  2  ω    -96.00 -11.00   1.00    1.00    --  -40.81 125.00 120.00   85
  3  ω    -48.00  32.00   1.00    1.00    --  -40.81  38.00 150.00   80
  4  ω   -114.00 -13.00   1.00    1.00    --  -40.81 -57.00   0.00  101
  5  ω    -25.00  64.00   1.00    1.00    --   40.81 -38.00-150.00   89
  6  ω     40.00 110.00   1.00    2.00    --  113.00-111.00 -30.00   70
  7  ω     84.00 117.00   1.00    2.00    --  113.00-114.00  47.00   33
  8  ω     39.00  66.00   1.00    2.00    --  113.00-114.00  47.00   27
  9  ω     36.00 109.00   1.00    2.00    --  113.00-111.00 120.00   73
 10  ω     39.00 142.00   1.00    2.00    --  113.00 -61.00 150.00  103
 11  ω     41.00 138.00   1.00    2.00    --  113.00 -61.00 -60.00   97
 12  ω    129.00 168.00   1.00    2.00    --  113.00 -15.00-120.00   39
 13  ω     84.00 115.00   1.00    2.00    --  113.00-111.00-120.00   31
 14  ω     39.00  65.00   1.00    2.00    --  113.00-111.00-120.00   26
 15  ω     35.00  88.00   1.00    2.00    --  113.00 -30.00   0.00   53
 16  ω     84.00 176.00   1.00    2.00    --  113.00  30.00 -90.00   92
 17  ω     53.00 162.00   1.00    2.00    --  113.00  15.00-150.00  109
 18  ω     36.00 124.00   1.00    2.00    --  113.00 -15.00-120.00   88
 19  ω     29.00 105.00   1.00    2.00    --  113.00 -94.00 150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0191036000
_diffrn_orient_matrix_UB_12      0.1109233000
_diffrn_orient_matrix_UB_13      0.0007099000
_diffrn_orient_matrix_UB_21      0.0353682000
_diffrn_orient_matrix_UB_22      0.0220526000
_diffrn_orient_matrix_UB_23      0.0795859000
_diffrn_orient_matrix_UB_31      0.1350109000
_diffrn_orient_matrix_UB_32      0.0184524000
_diffrn_orient_matrix_UB_33      -0.0138793000
_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                10517
_reflns_number_total             11754
_reflns_odcompleteness_completeness 98.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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    ?
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00103(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         11754
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0368
_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)+(0.0481P)²+0.5353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          
;
  One of the 1,4 dioxolane molecules was disordered over two orientations,
 both components were restrained to have similar geometry while the ADP values
 of all of atoms of the minor component were restrained to be similar.  The
 final occupancy value were 0.874(3) and 0.126(3).
;
_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
O3A \\sim C59A \\sim C60A \\sim O4A \\sim C61A \\sim C62A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Same fragment restrains
{O3, C59, C60, O4, C61, C62} sigma for 1-2: 0.01, 1-3: 0.04
as
{O3A, C59A, C60A, O4A, C61A, C62A}
4. Others
 Sof(O3A)=Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(O4A)=
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=1-FVAR(1)
 Sof(O3)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(O4)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C21(H21A,H21B), C22(H22A,H22B), C28(H28A,H28B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C59A(H59C,H59D),
 C60A(H60C,H60D), C61A(H61C,H61D), C62A(H62C,H62D), C63(H63A,H63B), C64(H64A,
 H64B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.68420(2) 0.66593(2) 0.23801(2) 0.01598(7) Uani 1 1 d . . . . .
O1 O 0.66383(10) 0.59501(7) 0.14688(5) 0.0213(2) Uani 1 1 d . . . . .
O2 O 0.78272(9) 0.75921(7) 0.20357(5) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.52287(11) 0.76776(9) 0.25425(6) 0.0194(2) Uani 1 1 d . . . . .
N2 N 0.80424(11) 0.55645(9) 0.28567(6) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.72358(11) 0.73956(9) 0.33662(6) 0.0171(2) Uani 1 1 d . . . . .
N4 N 0.55987(11) 0.57922(9) 0.27805(6) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.71362(13) 0.64918(11) 0.10147(7) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.78105(13) 0.73850(11) 0.13231(7) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.83897(13) 0.79892(11) 0.09124(8) 0.0205(3) Uani 1 1 d . . . . .
C4 C 0.82299(14) 0.76725(12) 0.01817(8) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.860363 0.806144 -0.010492 0.028 Uiso 1 1 calc R . . . .
C5 C 0.75397(14) 0.68052(12) -0.01347(8) 0.0237(3) Uani 1 1 d . . . . .
C6 C 0.69858(14) 0.62091(11) 0.02956(8) 0.0224(3) Uani 1 1 d . . . . .
H6 H 0.652046 0.562743 0.009739 0.027 Uiso 1 1 calc R . . . .
C7 C 0.91376(14) 0.89562(11) 0.12538(8) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.83214(16) 0.96647(12) 0.16829(9) 0.0305(3) Uani 1 1 d . . . . .
H8A H 0.764096 0.979994 0.138338 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.878898 1.027597 0.187629 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.802585 0.935948 0.205627 0.046 Uiso 1 1 calc GR . . . .
C9 C 1.02007(16) 0.87158(14) 0.17415(10) 0.0344(4) Uani 1 1 d . . . . .
H9A H 0.988157 0.840217 0.210507 0.052 Uiso 1 1 calc GR . . . .
H9B H 1.067221 0.931986 0.194794 0.052 Uiso 1 1 calc GR . . . .
H9C H 1.071254 0.827531 0.147637 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.96841(18) 0.94962(13) 0.07068(9) 0.0341(4) Uani 1 1 d . . . . .
H10A H 1.021871 0.907404 0.044454 0.051 Uiso 1 1 calc GR . . . .
H10B H 1.013889 1.009629 0.093737 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.903864 0.965784 0.039439 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.73567(16) 0.64687(13) -0.09331(8) 0.0293(3) Uani 1 1 d . . . . .
C12 C 0.59755(18) 0.63243(19) -0.11606(10) 0.0454(5) Uani 1 1 d . . . . .
H12A H 0.560557 0.581860 -0.093737 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.585732 0.612621 -0.166045 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.560402 0.693815 -0.102564 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.7933(2) 0.72198(15) -0.13405(9) 0.0390(4) Uani 1 1 d . . . . .
H13A H 0.760425 0.785348 -0.121098 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.775474 0.699147 -0.183448 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.880311 0.728548 -0.123152 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.79332(19) 0.54733(14) -0.11297(9) 0.0382(4) Uani 1 1 d . . . . .
H14A H 0.879972 0.556480 -0.101065 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.777653 0.523951 -0.162444 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.758349 0.499365 -0.087689 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.43217(13) 0.72024(11) 0.29368(8) 0.0219(3) Uani 1 1 d . . . . .
H15A H 0.350722 0.725870 0.272637 0.026 Uiso 1 1 calc R . . . .
H15B H 0.437467 0.755841 0.341513 0.026 Uiso 1 1 calc R . . . .
C16 C 0.45052(13) 0.61177(11) 0.29488(7) 0.0196(3) Uani 1 1 d . . . . .
C17 C 0.36413(14) 0.54909(12) 0.31754(8) 0.0237(3) Uani 1 1 d . . . . .
H17 H 0.288304 0.571084 0.328671 0.028 Uiso 1 1 calc R . . . .
C18 C 0.39227(14) 0.45303(12) 0.32341(8) 0.0245(3) Uani 1 1 d . . . . .
H18 H 0.333840 0.409056 0.336392 0.029 Uiso 1 1 calc R . . . .
C19 C 0.50807(14) 0.42261(11) 0.30984(7) 0.0218(3) Uani 1 1 d . . . . .
H19 H 0.529202 0.359295 0.315357 0.026 Uiso 1 1 calc R . . . .
C20 C 0.59085(13) 0.48851(10) 0.28800(7) 0.0187(3) Uani 1 1 d . . . . .
C21 C 0.72020(13) 0.46504(10) 0.27327(8) 0.0206(3) Uani 1 1 d . . . . .
H21A H 0.748658 0.419497 0.303257 0.025 Uiso 1 1 calc R . . . .
H21B H 0.721092 0.432475 0.224940 0.025 Uiso 1 1 calc R . . . .
C22 C 0.83136(14) 0.59655(11) 0.36154(7) 0.0206(3) Uani 1 1 d . . . . .
H22A H 0.917597 0.591956 0.374052 0.025 Uiso 1 1 calc R . . . .
H22B H 0.785406 0.555566 0.388393 0.025 Uiso 1 1 calc R . . . .
C23 C 0.80046(13) 0.70394(11) 0.38185(7) 0.0185(3) Uani 1 1 d . . . . .
C24 C 0.83987(14) 0.76199(11) 0.44615(8) 0.0227(3) Uani 1 1 d . . . . .
H24 H 0.896548 0.739582 0.476759 0.027 Uiso 1 1 calc R . . . .
C25 C 0.79288(15) 0.85430(12) 0.46386(8) 0.0265(3) Uani 1 1 d . . . . .
H25 H 0.818425 0.894331 0.506608 0.032 Uiso 1 1 calc R . . . .
C26 C 0.70796(14) 0.88686(11) 0.41791(8) 0.0249(3) Uani 1 1 d . . . . .
H26 H 0.673200 0.947044 0.430337 0.030 Uiso 1 1 calc R . . . .
C27 C 0.67610(13) 0.82810(10) 0.35336(8) 0.0198(3) Uani 1 1 d . . . . .
C28 C 0.58836(13) 0.85745(10) 0.29802(8) 0.0214(3) Uani 1 1 d . . . . .
H28A H 0.529583 0.899752 0.320440 0.026 Uiso 1 1 calc R . . . .
H28B H 0.633179 0.894893 0.268467 0.026 Uiso 1 1 calc R . . . .
C29 C 0.47065(14) 0.79061(12) 0.18535(8) 0.0246(3) Uani 1 1 d . . . . .
H29 H 0.539606 0.811691 0.160562 0.029 Uiso 1 1 calc R . . . .
C30 C 0.38489(16) 0.87466(13) 0.19246(9) 0.0308(3) Uani 1 1 d . . . . .
H30A H 0.314934 0.855883 0.215571 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.358682 0.887443 0.146736 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.426984 0.933616 0.219562 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.40717(16) 0.69751(13) 0.13993(9) 0.0326(4) Uani 1 1 d . . . . .
H31A H 0.460283 0.643996 0.138181 0.049 Uiso 1 1 calc GR . . . .
H31B H 0.388128 0.710410 0.093353 0.049 Uiso 1 1 calc GR . . . .
H31C H 0.333075 0.679464 0.159620 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.91697(13) 0.53845(11) 0.24681(7) 0.0210(3) Uani 1 1 d . . . . .
H32 H 0.890224 0.522977 0.196700 0.025 Uiso 1 1 calc R . . . .
C33 C 1.00306(14) 0.63194(12) 0.25777(9) 0.0285(3) Uani 1 1 d . . . . .
H33A H 0.957612 0.687738 0.250477 0.043 Uiso 1 1 calc GR . . . .
H33B H 1.064709 0.623596 0.225017 0.043 Uiso 1 1 calc GR . . . .
H33C H 1.041214 0.643483 0.304733 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.98445(15) 0.45053(12) 0.26494(8) 0.0264(3) Uani 1 1 d . . . . .
H34A H 1.013741 0.463779 0.313606 0.040 Uiso 1 1 calc GR . . . .
H34B H 1.052385 0.440780 0.236654 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.929708 0.391672 0.255965 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.14250(13) 0.79518(10) 0.57971(8) 0.0193(3) Uani 1 1 d . . . . .
C36 C 0.10035(14) 0.88933(11) 0.57658(9) 0.0247(3) Uani 1 1 d . . . . .
H36 H 0.136261 0.927973 0.547269 0.030 Uiso 1 1 calc R . . . .
C37 C 0.00676(15) 0.92740(12) 0.61566(9) 0.0294(3) Uani 1 1 d . . . . .
H37 H -0.017197 0.990873 0.612920 0.035 Uiso 1 1 calc R . . . .
C38 C -0.05040(14) 0.87085(13) 0.65845(9) 0.0293(3) Uani 1 1 d . . . . .
H38 H -0.112520 0.895985 0.684840 0.035 Uiso 1 1 calc R . . . .
C39 C -0.01384(14) 0.77603(13) 0.66151(9) 0.0280(3) Uani 1 1 d . . . . .
H39 H -0.052572 0.736735 0.689421 0.034 Uiso 1 1 calc R . . . .
C40 C 0.08112(13) 0.73962(11) 0.62268(8) 0.0233(3) Uani 1 1 d . . . . .
H40 H 0.104400 0.675981 0.625522 0.028 Uiso 1 1 calc R . . . .
C41 C 0.25323(13) 0.63655(10) 0.51707(7) 0.0180(3) Uani 1 1 d . . . . .
C42 C 0.14372(13) 0.58766(11) 0.48294(8) 0.0215(3) Uani 1 1 d . . . . .
H42 H 0.076532 0.624873 0.477700 0.026 Uiso 1 1 calc R . . . .
C43 C 0.13139(14) 0.48611(11) 0.45666(8) 0.0234(3) Uani 1 1 d . . . . .
H43 H 0.057557 0.457344 0.433723 0.028 Uiso 1 1 calc R . . . .
C44 C 0.22847(15) 0.42781(11) 0.46450(8) 0.0244(3) Uani 1 1 d . . . . .
H44 H 0.221447 0.360301 0.445894 0.029 Uiso 1 1 calc R . . . .
C45 C 0.33641(14) 0.47191(11) 0.50063(8) 0.0236(3) Uani 1 1 d . . . . .
H45 H 0.401500 0.433364 0.508056 0.028 Uiso 1 1 calc R . . . .
C46 C 0.34767(13) 0.57402(11) 0.52588(8) 0.0196(3) Uani 1 1 d . . . . .
H46 H 0.421259 0.601866 0.549650 0.024 Uiso 1 1 calc R . . . .
C47 C 0.27681(12) 0.81403(10) 0.47360(7) 0.0186(3) Uani 1 1 d . . . . .
C48 C 0.36391(13) 0.89183(10) 0.46980(8) 0.0199(3) Uani 1 1 d . . . . .
H48 H 0.428234 0.906275 0.504515 0.024 Uiso 1 1 calc R . . . .
C49 C 0.35818(14) 0.94862(11) 0.41606(8) 0.0226(3) Uani 1 1 d . . . . .
H49 H 0.417159 1.000284 0.416112 0.027 Uiso 1 1 calc R . . . .
C50 C 0.26501(14) 0.92812(11) 0.36285(8) 0.0226(3) Uani 1 1 d . . . . .
H50 H 0.259846 0.966401 0.327477 0.027 Uiso 1 1 calc R . . . .
C51 C 0.17964(14) 0.84966(12) 0.36317(8) 0.0242(3) Uani 1 1 d . . . . .
H51 H 0.117601 0.833914 0.327171 0.029 Uiso 1 1 calc R . . . .
C52 C 0.18640(13) 0.79432(11) 0.41719(8) 0.0230(3) Uani 1 1 d . . . . .
H52 H 0.128232 0.741689 0.415927 0.028 Uiso 1 1 calc R . . . .
C53 C 0.38410(13) 0.79157(10) 0.60064(8) 0.0198(3) Uani 1 1 d . . . . .
C54 C 0.37266(14) 0.83120(11) 0.67122(8) 0.0245(3) Uani 1 1 d . . . . .
H54 H 0.294809 0.841228 0.685714 0.029 Uiso 1 1 calc R . . . .
C55 C 0.47280(16) 0.85618(12) 0.72055(9) 0.0298(3) Uani 1 1 d . . . . .
H55 H 0.460750 0.881917 0.766825 0.036 Uiso 1 1 calc R . . . .
C56 C 0.59062(15) 0.84274(12) 0.70078(9) 0.0300(3) Uani 1 1 d . . . . .
H56 H 0.657680 0.858530 0.733600 0.036 Uiso 1 1 calc R . . . .
C57 C 0.60645(14) 0.80544(11) 0.63138(9) 0.0261(3) Uani 1 1 d . . . . .
H57 H 0.684797 0.796784 0.617273 0.031 Uiso 1 1 calc R . . . .
C58 C 0.50555(13) 0.78083(11) 0.58261(8) 0.0219(3) Uani 1 1 d . . . . .
H58 H 0.518650 0.756314 0.536288 0.026 Uiso 1 1 calc R . . . .
B1 B 0.26618(14) 0.75836(11) 0.54245(8) 0.0172(3) Uani 1 1 d . . . . .
O3 O 0.8149(3) 0.34600(14) 0.12321(10) 0.0581(6) Uani 0.873(3) 1 d D . P A 1
C59 C 0.7976(3) 0.3801(2) 0.05787(15) 0.0492(7) Uani 0.873(3) 1 d D . P A 1
H59A H 0.839965 0.445184 0.061129 0.059 Uiso 0.873(3) 1 calc R . P A 1
H59B H 0.711198 0.386048 0.046670 0.059 Uiso 0.873(3) 1 calc R . P A 1
C60 C 0.8461(2) 0.30818(18) 0.00134(12) 0.0413(5) Uani 0.873(3) 1 d D . P A 1
H60A H 0.834795 0.331680 -0.043039 0.050 Uiso 0.873(3) 1 calc R . P A 1
H60B H 0.932978 0.303925 0.011965 0.050 Uiso 0.873(3) 1 calc R . P A 1
O4 O 0.78444(16) 0.21242(12) -0.00430(8) 0.0450(4) Uani 0.873(3) 1 d D . P A 1
C61 C 0.8007(2) 0.17830(17) 0.06084(13) 0.0434(6) Uani 0.873(3) 1 d D . P A 1
H61A H 0.886739 0.170418 0.071457 0.052 Uiso 0.873(3) 1 calc R . P A 1
H61B H 0.756628 0.113828 0.057333 0.052 Uiso 0.873(3) 1 calc R . P A 1
C62 C 0.7551(3) 0.2501(2) 0.11929(15) 0.0507(7) Uani 0.873(3) 1 d D . P A 1
H62A H 0.667553 0.253664 0.110946 0.061 Uiso 0.873(3) 1 calc R . P A 1
H62B H 0.770740 0.226839 0.163458 0.061 Uiso 0.873(3) 1 calc R . P A 1
O3A O 0.8909(15) 0.3409(9) 0.1191(9) 0.064(3) Uani 0.127(3) 1 d D U P A 2
C59A C 0.8424(18) 0.3718(19) 0.0567(12) 0.065(3) Uani 0.127(3) 1 d D U P A 2
H59C H 0.873668 0.332667 0.016234 0.078 Uiso 0.127(3) 1 calc R . P A 2
H59D H 0.868347 0.441105 0.057611 0.078 Uiso 0.127(3) 1 calc R . P A 2
C60A C 0.7056(17) 0.3590(10) 0.0506(12) 0.064(3) Uani 0.127(3) 1 d D U P A 2
H60C H 0.673675 0.396183 0.091621 0.077 Uiso 0.127(3) 1 calc R . P A 2
H60D H 0.672755 0.383384 0.009451 0.077 Uiso 0.127(3) 1 calc R . P A 2
O4A O 0.6711(13) 0.2556(8) 0.0450(7) 0.065(3) Uani 0.127(3) 1 d D U P A 2
C61A C 0.7203(17) 0.2226(16) 0.1060(11) 0.063(3) Uani 0.127(3) 1 d D U P A 2
H61C H 0.696514 0.152411 0.102868 0.075 Uiso 0.127(3) 1 calc R . P A 2
H61D H 0.685828 0.258279 0.146728 0.075 Uiso 0.127(3) 1 calc R . P A 2
C62A C 0.8574(16) 0.2380(10) 0.1160(12) 0.063(3) Uani 0.127(3) 1 d D U P A 2
H62C H 0.886999 0.216751 0.159025 0.076 Uiso 0.127(3) 1 calc R . P A 2
H62D H 0.893371 0.198927 0.077178 0.076 Uiso 0.127(3) 1 calc R . P A 2
O5 O 0.53968(14) 0.00029(13) 0.07098(8) 0.0500(4) Uani 1 1 d . . . . .
C63 C 0.4436(2) 0.05797(19) 0.05173(13) 0.0528(5) Uani 1 1 d . . . . .
H63A H 0.443146 0.117598 0.086622 0.063 Uiso 1 1 calc R . . . .
H63B H 0.365834 0.020079 0.050465 0.063 Uiso 1 1 calc R . . . .
C64 C 0.5411(2) -0.08673(18) 0.01931(12) 0.0500(5) Uani 1 1 d . . . . .
H64A H 0.465252 -0.127376 0.017618 0.060 Uiso 1 1 calc R . . . .
H64B H 0.607987 -0.125519 0.031608 0.060 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
Mn1 O1 1.8619(10) . ?
Mn1 O2 1.8619(10) . ?
Mn1 N1 2.3245(12) . ?
Mn1 N2 2.3134(12) . ?
Mn1 N3 2.0136(12) . ?
Mn1 N4 2.0348(12) . ?
O1 C1 1.3639(17) . ?
O2 C2 1.3630(17) . ?
N1 C15 1.4823(18) . ?
N1 C28 1.4858(18) . ?
N1 C29 1.5048(19) . ?
N2 C21 1.4853(18) . ?
N2 C22 1.4857(17) . ?
N2 C32 1.5069(17) . ?
N3 C23 1.3438(19) . ?
N3 C27 1.3453(18) . ?
N4 C16 1.3487(18) . ?
N4 C20 1.3452(19) . ?
C1 C2 1.410(2) . ?
C1 C6 1.380(2) . ?
C2 C3 1.396(2) . ?
C3 C4 1.407(2) . ?
C3 C7 1.539(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(2) . ?
C5 C6 1.404(2) . ?
C5 C11 1.536(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.541(2) . ?
C7 C9 1.536(2) . ?
C7 C10 1.526(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.543(2) . ?
C11 C13 1.531(2) . ?
C11 C14 1.537(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.512(2) . ?
C16 C17 1.385(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(2) . ?
C20 C21 1.512(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5201(19) . ?
C23 C24 1.389(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(2) . ?
C27 C28 1.512(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C29 C30 1.523(2) . ?
C29 C31 1.523(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.521(2) . ?
C32 C34 1.525(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.402(2) . ?
C35 C40 1.399(2) . ?
C35 B1 1.650(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.395(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.397(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.407(2) . ?
C41 C46 1.402(2) . ?
C41 B1 1.651(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.396(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.403(2) . ?
C47 C52 1.405(2) . ?
C47 B1 1.651(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.399(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.391(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.404(2) . ?
C53 C58 1.413(2) . ?
C53 B1 1.648(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.394(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.390(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.385(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.393(2) . ?
C58 H58 0.9300 . ?
O3 C59 1.426(3) . ?
O3 C62 1.419(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.497(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 O4 1.422(3) . ?
O4 C61 1.421(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.506(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
O3A C59A 1.425(10) . ?
O3A C62A 1.423(10) . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
C59A C60A 1.498(10) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A O4A 1.426(9) . ?
O4A C61A 1.418(10) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.504(10) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
O5 C63 1.419(3) . ?
O5 C64 1.425(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.512(3) 2_655 ?
C64 H64A 0.9700 . ?
C64 H64B 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
O1 Mn1 O2 87.16(4) . . ?
O1 Mn1 N1 108.17(5) . . ?
O1 Mn1 N2 97.14(4) . . ?
O1 Mn1 N3 174.37(5) . . ?
O1 Mn1 N4 95.94(5) . . ?
O2 Mn1 N1 94.41(4) . . ?
O2 Mn1 N2 109.94(4) . . ?
O2 Mn1 N3 90.62(5) . . ?
O2 Mn1 N4 171.96(5) . . ?
N2 Mn1 N1 145.70(4) . . ?
N3 Mn1 N1 77.15(5) . . ?
N3 Mn1 N2 78.76(5) . . ?
N3 Mn1 N4 86.94(5) . . ?
N4 Mn1 N1 77.58(5) . . ?
N4 Mn1 N2 77.10(5) . . ?
C1 O1 Mn1 110.46(8) . . ?
C2 O2 Mn1 111.43(9) . . ?
C15 N1 Mn1 108.51(8) . . ?
C15 N1 C28 111.53(11) . . ?
C15 N1 C29 113.88(12) . . ?
C28 N1 Mn1 99.94(8) . . ?
C28 N1 C29 111.19(11) . . ?
C29 N1 Mn1 110.90(9) . . ?
C21 N2 Mn1 101.04(8) . . ?
C21 N2 C22 112.25(11) . . ?
C21 N2 C32 110.19(11) . . ?
C22 N2 Mn1 107.66(8) . . ?
C22 N2 C32 113.57(11) . . ?
C32 N2 Mn1 111.43(9) . . ?
C23 N3 Mn1 120.77(9) . . ?
C23 N3 C27 121.94(12) . . ?
C27 N3 Mn1 117.16(10) . . ?
C16 N4 Mn1 121.29(10) . . ?
C20 N4 Mn1 117.77(10) . . ?
C20 N4 C16 120.94(12) . . ?
O1 C1 C2 115.87(12) . . ?
O1 C1 C6 123.18(13) . . ?
C6 C1 C2 120.94(14) . . ?
O2 C2 C1 114.35(12) . . ?
O2 C2 C3 124.58(13) . . ?
C3 C2 C1 121.07(13) . . ?
C2 C3 C4 116.45(14) . . ?
C2 C3 C7 120.74(13) . . ?
C4 C3 C7 122.79(13) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.35(14) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C6 118.57(14) . . ?
C4 C5 C11 123.14(14) . . ?
C6 C5 C11 118.29(14) . . ?
C1 C6 C5 119.56(14) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C3 C7 C8 110.27(13) . . ?
C9 C7 C3 109.73(13) . . ?
C9 C7 C8 109.17(14) . . ?
C10 C7 C3 111.72(13) . . ?
C10 C7 C8 108.26(13) . . ?
C10 C7 C9 107.61(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C12 109.22(13) . . ?
C5 C11 C14 109.19(14) . . ?
C13 C11 C5 112.89(14) . . ?
C13 C11 C12 108.09(16) . . ?
C13 C11 C14 108.38(14) . . ?
C14 C11 C12 109.00(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
N1 C15 C16 113.18(12) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N4 C16 C15 117.08(13) . . ?
N4 C16 C17 120.26(13) . . ?
C17 C16 C15 122.45(13) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.07(14) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.87(14) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.48(14) . . ?
C20 C19 H19 120.8 . . ?
N4 C20 C19 121.09(13) . . ?
N4 C20 C21 115.49(12) . . ?
C19 C20 C21 123.42(13) . . ?
N2 C21 C20 111.51(11) . . ?
N2 C21 H21A 109.3 . . ?
N2 C21 H21B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N2 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
N2 C22 C23 113.53(12) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
N3 C23 C22 116.83(12) . . ?
N3 C23 C24 119.94(13) . . ?
C24 C23 C22 123.01(13) . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.68(14) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.19(14) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.69(14) . . ?
C27 C26 H26 120.7 . . ?
N3 C27 C26 120.37(14) . . ?
N3 C27 C28 116.16(12) . . ?
C26 C27 C28 123.47(13) . . ?
N1 C28 C27 110.55(11) . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N1 C29 H29 107.1 . . ?
N1 C29 C30 114.07(13) . . ?
N1 C29 C31 110.79(13) . . ?
C30 C29 H29 107.1 . . ?
C30 C29 C31 110.27(14) . . ?
C31 C29 H29 107.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32 107.1 . . ?
N2 C32 C33 110.93(12) . . ?
N2 C32 C34 113.61(12) . . ?
C33 C32 H32 107.1 . . ?
C33 C32 C34 110.55(13) . . ?
C34 C32 H32 107.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 B1 121.79(13) . . ?
C40 C35 C36 115.55(13) . . ?
C40 C35 B1 122.30(13) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.67(15) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.05(15) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.12(14) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.03(15) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 118.7 . . ?
C39 C40 C35 122.53(14) . . ?
C39 C40 H40 118.7 . . ?
C42 C41 B1 121.14(12) . . ?
C46 C41 C42 114.66(13) . . ?
C46 C41 B1 124.19(12) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 122.99(14) . . ?
C43 C42 H42 118.5 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.30(14) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.73(14) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.17(14) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 118.5 . . ?
C45 C46 C41 123.04(14) . . ?
C45 C46 H46 118.5 . . ?
C48 C47 C52 114.64(13) . . ?
C48 C47 B1 124.27(12) . . ?
C52 C47 B1 120.59(12) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.86(14) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.17(14) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.87(14) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.16(14) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 118.4 . . ?
C51 C52 C47 123.22(14) . . ?
C51 C52 H52 118.4 . . ?
C54 C53 C58 114.95(13) . . ?
C54 C53 B1 123.34(13) . . ?
C58 C53 B1 121.71(13) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 122.91(15) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.21(16) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.6 . . ?
C57 C56 C55 118.88(15) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.31(15) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 118.6 . . ?
C57 C58 C53 122.72(15) . . ?
C57 C58 H58 118.6 . . ?
C35 B1 C41 109.92(11) . . ?
C35 B1 C47 107.04(11) . . ?
C47 B1 C41 109.81(11) . . ?
C53 B1 C35 107.69(11) . . ?
C53 B1 C41 110.70(11) . . ?
C53 B1 C47 111.59(11) . . ?
C62 O3 C59 110.7(2) . . ?
O3 C59 H59A 109.7 . . ?
O3 C59 H59B 109.7 . . ?
O3 C59 C60 109.6(2) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
C59 C60 H60A 109.6 . . ?
C59 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
O4 C60 C59 110.4(2) . . ?
O4 C60 H60A 109.6 . . ?
O4 C60 H60B 109.6 . . ?
C61 O4 C60 109.48(17) . . ?
O4 C61 H61A 109.4 . . ?
O4 C61 H61B 109.4 . . ?
O4 C61 C62 111.2(2) . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
O3 C62 C61 110.1(2) . . ?
O3 C62 H62A 109.6 . . ?
O3 C62 H62B 109.6 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C62A O3A C59A 109.3(14) . . ?
O3A C59A H59C 109.6 . . ?
O3A C59A H59D 109.6 . . ?
O3A C59A C60A 110.4(15) . . ?
H59C C59A H59D 108.1 . . ?
C60A C59A H59C 109.6 . . ?
C60A C59A H59D 109.6 . . ?
C59A C60A H60C 110.1 . . ?
C59A C60A H60D 110.1 . . ?
H60C C60A H60D 108.4 . . ?
O4A C60A C59A 107.9(15) . . ?
O4A C60A H60C 110.1 . . ?
O4A C60A H60D 110.1 . . ?
C61A O4A C60A 108.5(13) . . ?
O4A C61A H61C 109.1 . . ?
O4A C61A H61D 109.1 . . ?
O4A C61A C62A 112.7(15) . . ?
H61C C61A H61D 107.8 . . ?
C62A C61A H61C 109.1 . . ?
C62A C61A H61D 109.1 . . ?
O3A C62A C61A 108.4(13) . . ?
O3A C62A H62C 110.0 . . ?
O3A C62A H62D 110.0 . . ?
C61A C62A H62C 110.0 . . ?
C61A C62A H62D 110.0 . . ?
H62C C62A H62D 108.4 . . ?
C63 O5 C64 109.37(17) . . ?
O5 C63 H63A 109.4 . . ?
O5 C63 H63B 109.4 . . ?
O5 C63 C64 111.03(18) . 2_655 ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.4 2_655 . ?
C64 C63 H63B 109.4 2_655 . ?
O5 C64 C63 110.0(2) . 2_655 ?
O5 C64 H64A 109.7 . . ?
O5 C64 H64B 109.7 . . ?
C63 C64 H64A 109.7 2_655 . ?
C63 C64 H64B 109.7 2_655 . ?
H64A C64 H64B 108.2 . . ?

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
Mn1 O1 C1 C2 7.46(15) . . . . ?
Mn1 O1 C1 C6 -171.45(12) . . . . ?
Mn1 O2 C2 C1 -4.21(15) . . . . ?
Mn1 O2 C2 C3 175.25(12) . . . . ?
Mn1 N1 C15 C16 -15.42(14) . . . . ?
Mn1 N1 C28 C27 -42.83(12) . . . . ?
Mn1 N1 C29 C30 -166.90(11) . . . . ?
Mn1 N1 C29 C31 67.97(14) . . . . ?
Mn1 N2 C21 C20 -41.33(12) . . . . ?
Mn1 N2 C22 C23 -13.23(14) . . . . ?
Mn1 N2 C32 C33 67.60(13) . . . . ?
Mn1 N2 C32 C34 -167.13(10) . . . . ?
Mn1 N3 C23 C22 -14.06(16) . . . . ?
Mn1 N3 C23 C24 171.06(10) . . . . ?
Mn1 N3 C27 C26 -174.17(11) . . . . ?
Mn1 N3 C27 C28 5.75(16) . . . . ?
Mn1 N4 C16 C15 -9.44(17) . . . . ?
Mn1 N4 C16 C17 175.59(10) . . . . ?
Mn1 N4 C20 C19 -174.98(10) . . . . ?
Mn1 N4 C20 C21 4.68(16) . . . . ?
O1 Mn1 O2 C2 6.75(9) . . . . ?
O1 C1 C2 O2 -2.21(19) . . . . ?
O1 C1 C2 C3 178.31(13) . . . . ?
O1 C1 C6 C5 -179.38(14) . . . . ?
O2 Mn1 O1 C1 -7.82(9) . . . . ?
O2 C2 C3 C4 -177.53(13) . . . . ?
O2 C2 C3 C7 1.4(2) . . . . ?
N1 Mn1 O1 C1 85.89(10) . . . . ?
N1 Mn1 O2 C2 -101.27(9) . . . . ?
N1 C15 C16 N4 17.08(18) . . . . ?
N1 C15 C16 C17 -168.07(13) . . . . ?
N2 Mn1 O1 C1 -117.57(9) . . . . ?
N2 Mn1 O2 C2 103.31(9) . . . . ?
N2 C22 C23 N3 18.31(18) . . . . ?
N2 C22 C23 C24 -166.97(13) . . . . ?
N3 Mn1 O2 C2 -178.43(9) . . . . ?
N3 C23 C24 C25 3.6(2) . . . . ?
N3 C27 C28 N1 29.80(17) . . . . ?
N4 Mn1 O1 C1 164.74(9) . . . . ?
N4 C16 C17 C18 0.7(2) . . . . ?
N4 C20 C21 N2 28.83(17) . . . . ?
C1 C2 C3 C4 1.9(2) . . . . ?
C1 C2 C3 C7 -179.21(14) . . . . ?
C2 C1 C6 C5 1.8(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C2 C3 C7 C8 -59.42(19) . . . . ?
C2 C3 C7 C9 60.86(19) . . . . ?
C2 C3 C7 C10 -179.87(14) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C3 C4 C5 C11 179.32(15) . . . . ?
C4 C3 C7 C8 119.40(16) . . . . ?
C4 C3 C7 C9 -120.31(16) . . . . ?
C4 C3 C7 C10 -1.0(2) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C5 C11 C12 -124.32(18) . . . . ?
C4 C5 C11 C13 -4.0(2) . . . . ?
C4 C5 C11 C14 116.58(17) . . . . ?
C6 C1 C2 O2 176.72(13) . . . . ?
C6 C1 C2 C3 -2.8(2) . . . . ?
C6 C5 C11 C12 55.8(2) . . . . ?
C6 C5 C11 C13 176.03(15) . . . . ?
C6 C5 C11 C14 -63.34(19) . . . . ?
C7 C3 C4 C5 -179.04(15) . . . . ?
C11 C5 C6 C1 179.88(14) . . . . ?
C15 N1 C28 C27 71.73(15) . . . . ?
C15 N1 C29 C30 70.37(16) . . . . ?
C15 N1 C29 C31 -54.76(17) . . . . ?
C15 C16 C17 C18 -173.96(14) . . . . ?
C16 N4 C20 C19 5.8(2) . . . . ?
C16 N4 C20 C21 -174.57(12) . . . . ?
C16 C17 C18 C19 3.1(2) . . . . ?
C17 C18 C19 C20 -2.5(2) . . . . ?
C18 C19 C20 N4 -1.8(2) . . . . ?
C18 C19 C20 C21 178.53(13) . . . . ?
C19 C20 C21 N2 -151.52(13) . . . . ?
C20 N4 C16 C15 169.78(12) . . . . ?
C20 N4 C16 C17 -5.2(2) . . . . ?
C21 N2 C22 C23 -123.56(13) . . . . ?
C21 N2 C32 C33 178.91(12) . . . . ?
C21 N2 C32 C34 -55.82(16) . . . . ?
C22 N2 C21 C20 73.11(15) . . . . ?
C22 N2 C32 C33 -54.18(16) . . . . ?
C22 N2 C32 C34 71.09(16) . . . . ?
C22 C23 C24 C25 -170.98(14) . . . . ?
C23 N3 C27 C26 1.6(2) . . . . ?
C23 N3 C27 C28 -178.44(12) . . . . ?
C23 C24 C25 C26 0.3(2) . . . . ?
C24 C25 C26 C27 -3.1(2) . . . . ?
C25 C26 C27 N3 2.2(2) . . . . ?
C25 C26 C27 C28 -177.67(14) . . . . ?
C26 C27 C28 N1 -150.28(14) . . . . ?
C27 N3 C23 C22 170.28(12) . . . . ?
C27 N3 C23 C24 -4.6(2) . . . . ?
C28 N1 C15 C16 -124.55(13) . . . . ?
C28 N1 C29 C30 -56.64(17) . . . . ?
C28 N1 C29 C31 178.23(13) . . . . ?
C29 N1 C15 C16 108.61(14) . . . . ?
C29 N1 C28 C27 -159.98(12) . . . . ?
C32 N2 C21 C20 -159.25(12) . . . . ?
C32 N2 C22 C23 110.62(13) . . . . ?
C35 C36 C37 C38 -1.5(3) . . . . ?
C36 C35 C40 C39 -1.6(2) . . . . ?
C36 C35 B1 C41 -149.51(14) . . . . ?
C36 C35 B1 C47 -30.30(17) . . . . ?
C36 C35 B1 C53 89.81(16) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C38 C39 C40 C35 -0.2(2) . . . . ?
C40 C35 C36 C37 2.5(2) . . . . ?
C40 C35 B1 C41 37.75(18) . . . . ?
C40 C35 B1 C47 156.96(13) . . . . ?
C40 C35 B1 C53 -82.93(16) . . . . ?
C41 C42 C43 C44 1.2(2) . . . . ?
C42 C41 C46 C45 2.3(2) . . . . ?
C42 C41 B1 C35 43.91(18) . . . . ?
C42 C41 B1 C47 -73.59(16) . . . . ?
C42 C41 B1 C53 162.76(13) . . . . ?
C42 C43 C44 C45 1.8(2) . . . . ?
C43 C44 C45 C46 -2.6(2) . . . . ?
C44 C45 C46 C41 0.5(2) . . . . ?
C46 C41 C42 C43 -3.2(2) . . . . ?
C46 C41 B1 C35 -137.33(14) . . . . ?
C46 C41 B1 C47 105.17(15) . . . . ?
C46 C41 B1 C53 -18.48(19) . . . . ?
C47 C48 C49 C50 -1.2(2) . . . . ?
C48 C47 C52 C51 -2.7(2) . . . . ?
C48 C47 B1 C35 107.77(14) . . . . ?
C48 C47 B1 C41 -132.95(13) . . . . ?
C48 C47 B1 C53 -9.82(18) . . . . ?
C48 C49 C50 C51 -1.2(2) . . . . ?
C49 C50 C51 C52 1.5(2) . . . . ?
C50 C51 C52 C47 0.5(2) . . . . ?
C52 C47 C48 C49 3.0(2) . . . . ?
C52 C47 B1 C35 -63.65(16) . . . . ?
C52 C47 B1 C41 55.64(17) . . . . ?
C52 C47 B1 C53 178.77(13) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
C54 C53 C58 C57 1.4(2) . . . . ?
C54 C53 B1 C35 7.98(19) . . . . ?
C54 C53 B1 C41 -112.21(15) . . . . ?
C54 C53 B1 C47 125.17(14) . . . . ?
C54 C55 C56 C57 0.8(3) . . . . ?
C55 C56 C57 C58 -0.8(2) . . . . ?
C56 C57 C58 C53 -0.4(2) . . . . ?
C58 C53 C54 C55 -1.4(2) . . . . ?
C58 C53 B1 C35 -172.74(12) . . . . ?
C58 C53 B1 C41 67.07(17) . . . . ?
C58 C53 B1 C47 -55.55(17) . . . . ?
B1 C35 C36 C37 -170.74(14) . . . . ?
B1 C35 C40 C39 171.55(14) . . . . ?
B1 C41 C42 C43 175.72(13) . . . . ?
B1 C41 C46 C45 -176.50(13) . . . . ?
B1 C47 C48 C49 -168.89(13) . . . . ?
B1 C47 C52 C51 169.54(14) . . . . ?
B1 C53 C54 C55 177.93(14) . . . . ?
B1 C53 C58 C57 -177.91(13) . . . . ?
O3 C59 C60 O4 59.6(3) . . . . ?
C59 O3 C62 C61 56.8(3) . . . . ?
C59 C60 O4 C61 -59.0(3) . . . . ?
C60 O4 C61 C62 57.4(3) . . . . ?
O4 C61 C62 O3 -56.6(3) . . . . ?
C62 O3 C59 C60 -58.5(3) . . . . ?
O3A C59A C60A O4A -63(2) . . . . ?
C59A O3A C62A C61A -57(2) . . . . ?
C59A C60A O4A C61A 60(2) . . . . ?
C60A O4A C61A C62A -59(2) . . . . ?
O4A C61A C62A O3A 58(2) . . . . ?
C62A O3A C59A C60A 62(2) . . . . ?
C63 O5 C64 C63 57.8(3) . . . 2_655 ?
C64 O5 C63 C64 -58.5(3) . . . 2_655 ?

_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 1.878
_oxdiff_exptl_absorpt_empirical_full_min 0.778

# start Validation Reply Form
_vrf_PLAT250_3-mn                
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.3 Note  
RESPONSE: Slight disorder of the crystals
;
_vrf_PLAT911_3-mn                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         53 Report
RESPONSE: Reflections were inside detector rejection region or not otherwise
able to be measured by the detector
;

# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, dioxane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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-fe
_database_code_depnum_ccdc_archive 'CCDC 1906463'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H48 Fe N4 O2, 2(C H4 O), C24 H20 B'
_chemical_formula_sum            'C60 H76 B Fe N4 O4'
_chemical_formula_weight         983.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.520(4)
_cell_length_b                   13.190(3)
_cell_length_c                   22.390(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.96(3)
_cell_angle_gamma                90
_cell_volume                     5494(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4547
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.032
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
XDS was used for absorption correction. 
No further details are reported by XDS.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.011
_exptl_transmission_factor_max   'not given by XDS'
_exptl_transmission_factor_min   'not given by XDS'
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            201292
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.894
_diffrn_reflns_theta_min         1.130
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13079
_reflns_number_total             16183
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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, 2008)'
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         16183
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1218P)²+3.1313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2124
_refine_special_details          
;
  The residual electron density peaks were associated with possible disorder
  of the solvent methanol molecules and with possible disorder of one of the
  isopropyl groups that could not be modelled.  One of the tert-Butyl groups
  was disordered and was modelled as being disordered over two orientations,
  both of which were restrained to have similar, ideal, geometry.  The final
  occupancy factors were 0.890(4) & 0.130(4).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C11-C12 = C11-C13 = C11-C14 = C11-C12A = C11-C13A = C11-C14A
 1.53588 with sigma of 0.001
 C12-C13 = C13-C14 = C14-C12 = C12A-C13A = C13A-C14A = C14A-C12A
 2.49113 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
4. Others
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C21(H21A,H21B), C22(H22A,H22B), C28(H28A,H28B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C12A(H12D,H12E,H12F),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.55395(2) 0.27964(2) 0.74549(2) 0.03619(10) Uani 1 1 d . . . . .
O1 O 0.61656(9) 0.33491(11) 0.70836(9) 0.0425(3) Uani 1 1 d . . . . .
O2 O 0.56309(9) 0.15656(11) 0.70464(8) 0.0428(3) Uani 1 1 d . . . . .
N2 N 0.46123(10) 0.37958(15) 0.68164(9) 0.0413(4) Uani 1 1 d . . . . .
N3 N 0.46953(10) 0.22090(13) 0.76223(9) 0.0378(3) Uani 1 1 d . . . . .
N4 N 0.55707(9) 0.39792(12) 0.80775(9) 0.0366(3) Uani 1 1 d . . . . .
C1 C 0.63224(11) 0.26472(15) 0.67192(11) 0.0384(4) Uani 1 1 d . . . . .
C2 C 0.60319(12) 0.16689(15) 0.67004(11) 0.0393(4) Uani 1 1 d . . . . .
C3 C 0.61580(13) 0.08909(16) 0.63390(12) 0.0437(4) Uani 1 1 d . . . . .
C4 C 0.65709(13) 0.11388(17) 0.59963(12) 0.0447(5) Uani 1 1 d . . . . .
H4 H 0.665532 0.063595 0.574643 0.054 Uiso 1 1 calc R . . . .
C5 C 0.68622(12) 0.20979(17) 0.60091(11) 0.0422(4) Uani 1 1 d . . . . .
C6 C 0.67368(12) 0.28587(16) 0.63803(12) 0.0415(4) Uani 1 1 d . . . . .
H6 H 0.692955 0.350258 0.640025 0.050 Uiso 1 1 calc R . . . .
C7 C 0.58650(17) -0.01893(17) 0.63325(14) 0.0540(6) Uani 1 1 d . . . . .
C8 C 0.62094(19) -0.06353(19) 0.70245(15) 0.0609(7) Uani 1 1 d . . . . .
H8A H 0.671971 -0.068392 0.716531 0.091 Uiso 1 1 calc GR . . . .
H8B H 0.601538 -0.129824 0.702243 0.091 Uiso 1 1 calc GR . . . .
H8C H 0.610992 -0.020462 0.732167 0.091 Uiso 1 1 calc GR . . . .
C9 C 0.50471(19) -0.0173(2) 0.60929(18) 0.0717(8) Uani 1 1 d . . . . .
H9A H 0.492652 0.018099 0.640719 0.108 Uiso 1 1 calc GR . . . .
H9B H 0.487017 -0.085579 0.604628 0.108 Uiso 1 1 calc GR . . . .
H9C H 0.483190 0.016564 0.567492 0.108 Uiso 1 1 calc GR . . . .
C10 C 0.6045(3) -0.0889(2) 0.58683(19) 0.0823(11) Uani 1 1 d . . . . .
H10A H 0.585566 -0.059952 0.543452 0.123 Uiso 1 1 calc GR . . . .
H10B H 0.583390 -0.154406 0.585071 0.123 Uiso 1 1 calc GR . . . .
H10C H 0.655698 -0.095720 0.603168 0.123 Uiso 1 1 calc GR . . . .
C11 C 0.72991(11) 0.23436(14) 0.56171(10) 0.0494(5) Uani 1 1 d D . . . .
C15 C 0.60352(15) 0.27503(18) 0.89557(12) 0.0489(5) Uani 1 1 d . . . . .
H15A H 0.649710 0.274152 0.933519 0.059 Uiso 1 1 calc R . . . .
H15B H 0.567916 0.249362 0.909609 0.059 Uiso 1 1 calc R . . . .
C16 C 0.58479(12) 0.38394(17) 0.87267(11) 0.0427(4) Uani 1 1 d . . . . .
C17 C 0.58815(16) 0.4638(2) 0.91439(13) 0.0539(6) Uani 1 1 d . . . . .
H17 H 0.610377 0.455720 0.959885 0.065 Uiso 1 1 calc R . . . .
C18 C 0.55737(18) 0.55644(19) 0.88637(15) 0.0591(7) Uani 1 1 d . . . . .
H18 H 0.559649 0.611289 0.913289 0.071 Uiso 1 1 calc R . . . .
C19 C 0.52341(16) 0.56663(17) 0.81843(14) 0.0521(6) Uani 1 1 d . . . . .
H19 H 0.500306 0.626673 0.799209 0.063 Uiso 1 1 calc R . . . .
C20 C 0.52473(12) 0.48546(15) 0.78004(11) 0.0408(4) Uani 1 1 d . . . . .
C21 C 0.48900(13) 0.48364(17) 0.70556(12) 0.0445(5) Uani 1 1 d . . . . .
H21A H 0.449575 0.531758 0.689632 0.053 Uiso 1 1 calc R . . . .
H21B H 0.523386 0.503429 0.688451 0.053 Uiso 1 1 calc R . . . .
C22 C 0.39735(12) 0.3572(2) 0.69514(12) 0.0487(5) Uani 1 1 d . . . . .
H22A H 0.354601 0.357067 0.653804 0.058 Uiso 1 1 calc R . . . .
H22B H 0.392013 0.410847 0.722388 0.058 Uiso 1 1 calc R . . . .
C23 C 0.40271(11) 0.25680(18) 0.72929(10) 0.0404(4) Uani 1 1 d . . . . .
C24 C 0.34429(13) 0.2075(2) 0.73093(12) 0.0509(5) Uani 1 1 d . . . . .
H24 H 0.298022 0.233081 0.708568 0.061 Uiso 1 1 calc R . . . .
C25 C 0.35667(15) 0.1190(2) 0.76682(15) 0.0596(7) Uani 1 1 d . . . . .
H25 H 0.317978 0.081945 0.766559 0.071 Uiso 1 1 calc R . . . .
C26 C 0.42631(15) 0.08434(19) 0.80338(14) 0.0540(6) Uani 1 1 d . . . . .
H26 H 0.434707 0.026058 0.828939 0.065 Uiso 1 1 calc R . . . .
C27 C 0.48310(12) 0.13884(15) 0.80087(11) 0.0412(4) Uani 1 1 d . . . . .
C28 C 0.56179(13) 0.11409(16) 0.83735(13) 0.0473(5) Uani 1 1 d . . . . .
H28A H 0.571076 0.087643 0.880617 0.057 Uiso 1 1 calc R . . . .
H28B H 0.574660 0.062159 0.813572 0.057 Uiso 1 1 calc R . . . .
C29 C 0.68269(15) 0.1755(2) 0.85346(15) 0.0590(6) Uani 1 1 d . . . . .
H29 H 0.677950 0.140628 0.813181 0.071 Uiso 1 1 calc R . . . .
C30 C 0.72802(16) 0.2689(3) 0.86086(18) 0.0680(8) Uani 1 1 d . . . . .
H30A H 0.732997 0.305386 0.899658 0.102 Uiso 1 1 calc GR . . . .
H30B H 0.705221 0.311571 0.822913 0.102 Uiso 1 1 calc GR . . . .
H30C H 0.774664 0.249201 0.864700 0.102 Uiso 1 1 calc GR . . . .
C31 C 0.71878(18) 0.1028(3) 0.91045(18) 0.0738(9) Uani 1 1 d . . . . .
H31A H 0.765827 0.086079 0.914065 0.111 Uiso 1 1 calc GR . . . .
H31B H 0.690528 0.042197 0.902824 0.111 Uiso 1 1 calc GR . . . .
H31C H 0.722832 0.134244 0.950552 0.111 Uiso 1 1 calc GR . . . .
C32 C 0.44483(14) 0.3688(2) 0.60945(12) 0.0512(5) Uani 1 1 d . . . . .
H32 H 0.490190 0.377437 0.605324 0.061 Uiso 1 1 calc R . . . .
C33 C 0.41725(17) 0.2632(2) 0.58513(14) 0.0616(7) Uani 1 1 d . . . . .
H33A H 0.451035 0.213938 0.612581 0.092 Uiso 1 1 calc GR . . . .
H33B H 0.411521 0.255605 0.540540 0.092 Uiso 1 1 calc GR . . . .
H33C H 0.371742 0.253277 0.586866 0.092 Uiso 1 1 calc GR . . . .
C34 C 0.39226(17) 0.4493(3) 0.56549(15) 0.0670(8) Uani 1 1 d . . . . .
H34A H 0.346400 0.440878 0.566789 0.100 Uiso 1 1 calc GR . . . .
H34B H 0.386846 0.441477 0.521006 0.100 Uiso 1 1 calc GR . . . .
H34C H 0.410685 0.515654 0.581220 0.100 Uiso 1 1 calc GR . . . .
N1 N 0.60687(10) 0.20607(14) 0.84452(11) 0.0449(4) Uani 1 1 d . . . . .
C12 C 0.80363(14) 0.2783(2) 0.60716(15) 0.0572(7) Uani 0.870(4) 1 d D . P A 1
H12A H 0.797081 0.336660 0.629654 0.086 Uiso 0.870(4) 1 calc GR . P A 1
H12B H 0.828950 0.297632 0.581376 0.086 Uiso 0.870(4) 1 calc GR . P A 1
H12C H 0.830918 0.228009 0.638859 0.086 Uiso 0.870(4) 1 calc GR . P A 1
C13 C 0.74197(17) 0.1410(2) 0.52667(15) 0.0690(10) Uani 0.870(4) 1 d D . P A 1
H13A H 0.696641 0.117824 0.493862 0.104 Uiso 0.870(4) 1 calc GR . P A 1
H13B H 0.763868 0.088048 0.558256 0.104 Uiso 0.870(4) 1 calc GR . P A 1
H13C H 0.772941 0.158731 0.505982 0.104 Uiso 0.870(4) 1 calc GR . P A 1
C14 C 0.68893(16) 0.3144(2) 0.50947(14) 0.0656(9) Uani 0.870(4) 1 d D . P A 1
H14A H 0.645054 0.285504 0.477665 0.098 Uiso 0.870(4) 1 calc GR . P A 1
H14B H 0.718090 0.336180 0.487789 0.098 Uiso 0.870(4) 1 calc GR . P A 1
H14C H 0.678040 0.371397 0.530306 0.098 Uiso 0.870(4) 1 calc GR . P A 1
C12A C 0.7684(7) 0.3374(5) 0.5762(7) 0.0572(7) Uani 0.130(4) 1 d D . P A 2
H12D H 0.805659 0.337431 0.620242 0.086 Uiso 0.130(4) 1 calc GR . P A 2
H12E H 0.734444 0.390119 0.571787 0.086 Uiso 0.130(4) 1 calc GR . P A 2
H12F H 0.789140 0.348910 0.545530 0.086 Uiso 0.130(4) 1 calc GR . P A 2
C13A C 0.7861(6) 0.1509(7) 0.5729(8) 0.0690(10) Uani 0.130(4) 1 d D . P A 2
H13D H 0.764735 0.085819 0.571844 0.104 Uiso 0.130(4) 1 calc GR . P A 2
H13E H 0.825864 0.160619 0.614998 0.104 Uiso 0.130(4) 1 calc GR . P A 2
H13F H 0.802816 0.154215 0.538844 0.104 Uiso 0.130(4) 1 calc GR . P A 2
C14A C 0.6760(7) 0.2323(11) 0.4889(3) 0.0656(9) Uani 0.130(4) 1 d D . P A 2
H14D H 0.631208 0.261026 0.484376 0.098 Uiso 0.130(4) 1 calc GR . P A 2
H14E H 0.668492 0.163501 0.473459 0.098 Uiso 0.130(4) 1 calc GR . P A 2
H14F H 0.694751 0.271067 0.463344 0.098 Uiso 0.130(4) 1 calc GR . P A 2
O3 O 0.64740(14) 0.53077(15) 0.68679(11) 0.0684(6) Uani 1 1 d . . . . .
H3 H 0.650978 0.469818 0.694727 0.103 Uiso 1 1 calc GR . . . .
O4 O 0.59255(14) 0.6381(2) 0.57143(15) 0.0838(7) Uani 1 1 d . . . . .
H4A H 0.607409 0.595337 0.600699 0.126 Uiso 1 1 calc GR . . . .
C59 C 0.68204(19) 0.5855(3) 0.74617(17) 0.0711(8) Uani 1 1 d . . . . .
H59A H 0.655749 0.646591 0.744057 0.107 Uiso 1 1 calc GR . . . .
H59B H 0.730016 0.602298 0.752439 0.107 Uiso 1 1 calc GR . . . .
H59C H 0.683887 0.544694 0.782367 0.107 Uiso 1 1 calc GR . . . .
C60 C 0.5166(2) 0.6468(4) 0.5477(3) 0.0935(12) Uani 1 1 d . . . . .
H60A H 0.498793 0.693455 0.511390 0.140 Uiso 1 1 calc GR . . . .
H60B H 0.504837 0.671145 0.582316 0.140 Uiso 1 1 calc GR . . . .
H60C H 0.494888 0.581536 0.533221 0.140 Uiso 1 1 calc GR . . . .
C35 C 0.16232(12) 0.37286(15) 0.60805(10) 0.0374(4) Uani 1 1 d . . . . .
C36 C 0.20837(11) 0.42166(15) 0.66661(10) 0.0375(4) Uani 1 1 d . . . . .
H36 H 0.210921 0.397090 0.706469 0.045 Uiso 1 1 calc R . . . .
C37 C 0.25047(13) 0.50552(17) 0.66742(12) 0.0460(5) Uani 1 1 d . . . . .
H37 H 0.279962 0.535437 0.707361 0.055 Uiso 1 1 calc R . . . .
C38 C 0.24859(18) 0.5441(2) 0.60968(15) 0.0609(7) Uani 1 1 d . . . . .
H38 H 0.276488 0.599834 0.610030 0.073 Uiso 1 1 calc R . . . .
C39 C 0.2042(2) 0.4980(2) 0.55106(14) 0.0656(8) Uani 1 1 d . . . . .
H39 H 0.202156 0.522964 0.511451 0.079 Uiso 1 1 calc R . . . .
C40 C 0.16263(16) 0.41442(19) 0.55089(11) 0.0521(6) Uani 1 1 d . . . . .
H40 H 0.133621 0.384888 0.510661 0.063 Uiso 1 1 calc R . . . .
C41 C 0.04236(12) 0.26110(15) 0.53843(10) 0.0383(4) Uani 1 1 d . . . . .
C42 C 0.00020(15) 0.34611(17) 0.50712(12) 0.0528(6) Uani 1 1 d . . . . .
H42 H 0.015610 0.409989 0.525120 0.063 Uiso 1 1 calc R . . . .
C43 C -0.06362(17) 0.3383(2) 0.45028(14) 0.0654(8) Uani 1 1 d . . . . .
H43 H -0.089403 0.396398 0.430651 0.078 Uiso 1 1 calc R . . . .
C44 C -0.08872(17) 0.2445(2) 0.42300(14) 0.0643(8) Uani 1 1 d . . . . .
H44 H -0.131768 0.238920 0.385489 0.077 Uiso 1 1 calc R . . . .
C45 C -0.04885(14) 0.15813(17) 0.45225(12) 0.0500(5) Uani 1 1 d . . . . .
H45 H -0.065024 0.094470 0.434242 0.060 Uiso 1 1 calc R . . . .
C46 C 0.01530(11) 0.16769(15) 0.50859(10) 0.0393(4) Uani 1 1 d . . . . .
H46 H 0.041383 0.109329 0.527250 0.047 Uiso 1 1 calc R . . . .
C47 C 0.16625(11) 0.17033(15) 0.61278(9) 0.0382(4) Uani 1 1 d . . . . .
C48 C 0.16204(12) 0.07999(16) 0.64432(10) 0.0418(4) Uani 1 1 d . . . . .
H48 H 0.131279 0.077177 0.665124 0.050 Uiso 1 1 calc R . . . .
C49 C 0.20264(14) -0.00584(17) 0.64541(11) 0.0505(6) Uani 1 1 d . . . . .
H49 H 0.198730 -0.064088 0.667079 0.061 Uiso 1 1 calc R . . . .
C50 C 0.24842(15) -0.0048(2) 0.61463(13) 0.0588(7) Uani 1 1 d . . . . .
H50 H 0.275599 -0.061784 0.615695 0.071 Uiso 1 1 calc R . . . .
C51 C 0.25335(15) 0.0824(2) 0.58203(13) 0.0571(6) Uani 1 1 d . . . . .
H51 H 0.283511 0.083852 0.560580 0.069 Uiso 1 1 calc R . . . .
C52 C 0.21307(13) 0.16786(19) 0.58149(11) 0.0461(5) Uani 1 1 d . . . . .
H52 H 0.217307 0.225596 0.559547 0.055 Uiso 1 1 calc R . . . .
C53 C 0.09289(12) 0.27800(14) 0.66973(10) 0.0364(4) Uani 1 1 d . . . . .
C54 C 0.02569(13) 0.31576(15) 0.66253(12) 0.0437(4) Uani 1 1 d . . . . .
H54 H -0.008568 0.331247 0.620439 0.052 Uiso 1 1 calc R . . . .
C55 C 0.00832(16) 0.33090(17) 0.71578(15) 0.0530(6) Uani 1 1 d . . . . .
H55 H -0.036390 0.357115 0.708810 0.064 Uiso 1 1 calc R . . . .
C56 C 0.05723(18) 0.30713(19) 0.77851(15) 0.0584(7) Uani 1 1 d . . . . .
H56 H 0.045804 0.316925 0.814118 0.070 Uiso 1 1 calc R . . . .
C57 C 0.12403(17) 0.26824(19) 0.78823(12) 0.0527(6) Uani 1 1 d . . . . .
H57 H 0.157387 0.251663 0.830486 0.063 Uiso 1 1 calc R . . . .
C58 C 0.14101(13) 0.25411(17) 0.73480(10) 0.0420(4) Uani 1 1 d . . . . .
H58 H 0.185896 0.227862 0.742385 0.050 Uiso 1 1 calc R . . . .
B1 B 0.11572(13) 0.27026(16) 0.60764(10) 0.0347(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9427(15) . ?
Fe1 O2 1.9110(16) . ?
Fe1 N2 2.2598(19) . ?
Fe1 N3 2.0712(18) . ?
Fe1 N4 2.0751(18) . ?
Fe1 N1 2.237(2) . ?
O1 C1 1.360(2) . ?
O2 C2 1.354(2) . ?
N2 C21 1.496(3) . ?
N2 C22 1.494(3) . ?
N2 C32 1.512(3) . ?
N3 C23 1.340(3) . ?
N3 C27 1.340(3) . ?
N4 C16 1.332(3) . ?
N4 C20 1.346(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.386(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.401(3) . ?
C3 C7 1.544(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(3) . ?
C5 C6 1.394(3) . ?
C5 C11 1.531(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.524(4) . ?
C7 C9 1.531(5) . ?
C7 C10 1.546(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.536(2) . ?
C11 C13 1.535(2) . ?
C11 C14 1.536(2) . ?
C11 C12A 1.536(2) . ?
C11 C13A 1.536(2) . ?
C11 C14A 1.536(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.519(3) . ?
C15 N1 1.485(3) . ?
C16 C17 1.390(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 C21 1.512(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.510(3) . ?
C23 C24 1.378(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(3) . ?
C27 C28 1.506(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 N1 1.492(3) . ?
C29 H29 0.9800 . ?
C29 C30 1.510(5) . ?
C29 C31 1.516(4) . ?
C29 N1 1.536(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.516(4) . ?
C32 C34 1.537(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
O3 H3 0.8200 . ?
O3 C59 1.413(4) . ?
O4 H4A 0.8200 . ?
O4 C60 1.423(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C35 C36 1.407(3) . ?
C35 C40 1.395(3) . ?
C35 B1 1.655(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.393(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.409(3) . ?
C41 C46 1.400(3) . ?
C41 B1 1.647(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.393(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.394(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.392(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.406(3) . ?
C47 C52 1.408(3) . ?
C47 B1 1.651(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.400(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.380(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.389(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.395(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.410(3) . ?
C53 C58 1.408(3) . ?
C53 B1 1.647(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.395(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.374(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.392(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.392(3) . ?
C58 H58 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
O1 Fe1 N2 92.44(7) . . ?
O1 Fe1 N3 166.51(8) . . ?
O1 Fe1 N4 99.60(7) . . ?
O1 Fe1 N1 117.05(8) . . ?
O2 Fe1 O1 84.14(6) . . ?
O2 Fe1 N2 114.79(8) . . ?
O2 Fe1 N3 91.56(7) . . ?
O2 Fe1 N4 168.18(7) . . ?
O2 Fe1 N1 90.07(7) . . ?
N3 Fe1 N2 77.73(7) . . ?
N3 Fe1 N4 87.18(7) . . ?
N3 Fe1 N1 75.62(8) . . ?
N4 Fe1 N2 76.43(7) . . ?
N4 Fe1 N1 78.22(7) . . ?
N1 Fe1 N2 143.81(7) . . ?
C1 O1 Fe1 111.59(12) . . ?
C2 O2 Fe1 113.22(12) . . ?
C21 N2 Fe1 102.53(13) . . ?
C21 N2 C32 110.37(17) . . ?
C22 N2 Fe1 109.47(13) . . ?
C22 N2 C21 110.06(19) . . ?
C22 N2 C32 112.29(19) . . ?
C32 N2 Fe1 111.71(15) . . ?
C23 N3 Fe1 120.54(14) . . ?
C27 N3 Fe1 117.21(15) . . ?
C27 N3 C23 121.79(19) . . ?
C16 N4 Fe1 120.48(14) . . ?
C16 N4 C20 121.50(19) . . ?
C20 N4 Fe1 117.78(15) . . ?
O1 C1 C2 115.83(18) . . ?
O1 C1 C6 123.15(18) . . ?
C6 C1 C2 121.02(19) . . ?
O2 C2 C1 115.14(18) . . ?
O2 C2 C3 124.28(19) . . ?
C3 C2 C1 120.58(19) . . ?
C2 C3 C4 116.6(2) . . ?
C2 C3 C7 121.1(2) . . ?
C4 C3 C7 122.2(2) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.6(2) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 C6 118.67(19) . . ?
C4 C5 C11 122.01(19) . . ?
C6 C5 C11 119.31(19) . . ?
C1 C6 C5 119.45(19) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C3 C7 C10 110.8(2) . . ?
C8 C7 C3 109.6(2) . . ?
C8 C7 C9 109.3(2) . . ?
C8 C7 C10 108.2(2) . . ?
C9 C7 C3 110.8(2) . . ?
C9 C7 C10 108.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C12 110.56(19) . . ?
C5 C11 C13 112.52(19) . . ?
C5 C11 C14 108.49(19) . . ?
C5 C11 C12A 116.1(6) . . ?
C5 C11 C13A 109.6(6) . . ?
C5 C11 C14A 105.8(6) . . ?
C13 C11 C12 108.36(13) . . ?
C13 C11 C14 108.45(13) . . ?
C14 C11 C12 108.36(13) . . ?
C12A C11 C13A 108.40(16) . . ?
C12A C11 C14A 108.37(16) . . ?
C13A C11 C14A 108.36(16) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
N1 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
N1 C15 C16 114.00(19) . . ?
N4 C16 C15 115.5(2) . . ?
N4 C16 C17 120.4(2) . . ?
C17 C16 C15 123.8(2) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(2) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19 120.8 . . ?
N4 C20 C19 120.9(2) . . ?
N4 C20 C21 114.20(18) . . ?
C19 C20 C21 124.8(2) . . ?
N2 C21 C20 110.09(16) . . ?
N2 C21 H21A 109.6 . . ?
N2 C21 H21B 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
N2 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
N2 C22 C23 113.15(18) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
N3 C23 C22 115.33(18) . . ?
N3 C23 C24 121.2(2) . . ?
C24 C23 C22 123.3(2) . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.8(2) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 H26 120.8 . . ?
N3 C27 C26 119.6(2) . . ?
N3 C27 C28 114.11(19) . . ?
C26 C27 C28 126.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N1 C28 C27 110.87(17) . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
C30 C29 H29 107.5 . . ?
C30 C29 C31 111.3(3) . . ?
C30 C29 N1 110.1(2) . . ?
C31 C29 H29 107.5 . . ?
C31 C29 N1 112.6(2) . . ?
N1 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32 107.3 . . ?
N2 C32 C33 110.55(19) . . ?
N2 C32 C34 113.5(2) . . ?
C33 C32 H32 107.3 . . ?
C33 C32 C34 110.5(2) . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 N1 Fe1 109.66(13) . . ?
C15 N1 C28 110.7(2) . . ?
C15 N1 C29 115.7(2) . . ?
C28 N1 Fe1 103.08(15) . . ?
C28 N1 C29 110.39(19) . . ?
C29 N1 Fe1 106.51(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C59 O3 H3 109.5 . . ?
C60 O4 H4A 109.5 . . ?
O3 C59 H59A 109.5 . . ?
O3 C59 H59B 109.5 . . ?
O3 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 . . ?
C36 C35 B1 122.57(17) . . ?
C40 C35 C36 114.5(2) . . ?
C40 C35 B1 122.87(18) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.8(2) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.8 . . ?
C37 C38 C39 118.4(2) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 118.4 . . ?
C39 C40 C35 123.3(2) . . ?
C39 C40 H40 118.4 . . ?
C42 C41 B1 122.36(18) . . ?
C46 C41 C42 115.23(19) . . ?
C46 C41 B1 122.31(17) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.6(2) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(2) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 H46 118.5 . . ?
C45 C46 C41 123.03(19) . . ?
C45 C46 H46 118.5 . . ?
C48 C47 C52 115.4(2) . . ?
C48 C47 B1 122.8(2) . . ?
C52 C47 B1 121.61(19) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.1(2) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(2) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.1(2) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 118.6 . . ?
C51 C52 C47 122.7(2) . . ?
C51 C52 H52 118.6 . . ?
C54 C53 B1 122.56(19) . . ?
C58 C53 C54 115.0(2) . . ?
C58 C53 B1 122.30(19) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 C53 122.9(2) . . ?
C55 C54 H54 118.6 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.3(2) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.1(3) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 118.7 . . ?
C57 C58 C53 122.6(2) . . ?
C57 C58 H58 118.7 . . ?
C41 B1 C35 111.21(16) . . ?
C41 B1 C47 107.75(15) . . ?
C47 B1 C35 107.94(17) . . ?
C53 B1 C35 108.31(15) . . ?
C53 B1 C41 109.03(18) . . ?
C53 B1 C47 112.62(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT058_4-fe                
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The Australian Synchrotron uses the XDS software package to process 
the collected data.  XDS output does not report the maximum and minimum 
transmission factors when the data is processed
;
_vrf_PLAT059_4-fe                
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The Australian Synchrotron uses the XDS software package to process 
the collected data.  XDS output does not report the maximum and minimum 
transmission factors when the data is processed
;
_vrf_PLAT906_4-fe                
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.502 Check 
RESPONSE: CCD Detectors often inaccurately estimate the intensity of weak
reflections
;
_vrf_PLAT911_4-fe                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         37 Report
RESPONSE: Data were collected at the synchrotron where limited crystal rotation 
is available. Not all reflections are able to be measured by the detector
;
_vrf_PLAT913_4-fe                
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         22 Note  
RESPONSE: Data were collected at the synchrotron where limited crystal rotation 
is available. Not all reflections are able to be measured by the detector
;
_vrf_PLAT934_4-fe                
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check 
RESPONSE: There did not seem to be anything wrong with the measurement of
this reflection, so was retained
;

# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, methanol'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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-co
_database_code_depnum_ccdc_archive 'CCDC 1906462'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H48 Co N4 O2, C24 H20 B, C4 H8 O2'
_chemical_formula_sum            'C62 H76 B Co N4 O4'
_chemical_formula_weight         1011.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.630(4)
_cell_length_b                   13.870(3)
_cell_length_c                   21.090(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.24(3)
_cell_angle_gamma                90
_cell_volume                     5545(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.032
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
XDS was used for absorption correction. 
No further details are reported by XDS.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   'not given by XDS'
_exptl_transmission_factor_min   'not given by XDS'
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            204924
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         31.949
_diffrn_reflns_theta_min         1.169
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14845
_reflns_number_total             17540
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0194(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         17540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.043
_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)+(0.0554P)²+1.9813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1081
_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:
 C29(H29), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C21(H21A,H21B), C22(H22A,H22B), C28(H28A,H28B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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 0.53260(2) 0.28902(2) 0.24527(2) 0.01903(5) Uani 1 1 d . . . . .
O1 O 0.58640(4) 0.36345(6) 0.20948(4) 0.02260(15) Uani 1 1 d . . . . .
O2 O 0.54918(4) 0.18323(6) 0.19753(4) 0.02288(15) Uani 1 1 d . . . . .
N1 N 0.60605(5) 0.24142(7) 0.33648(5) 0.02225(17) Uani 1 1 d . . . . .
N2 N 0.44082(5) 0.34464(7) 0.17532(5) 0.02409(18) Uani 1 1 d . . . . .
N3 N 0.47405(5) 0.20797(7) 0.26993(5) 0.02321(18) Uani 1 1 d . . . . .
N4 N 0.52564(5) 0.39508(7) 0.29721(5) 0.02215(17) Uani 1 1 d . . . . .
C1 C 0.61632(6) 0.30538(8) 0.17673(5) 0.0223(2) Uani 1 1 d . . . . .
C2 C 0.59487(6) 0.20799(8) 0.16860(6) 0.02214(19) Uani 1 1 d . . . . .
C3 C 0.62311(6) 0.14302(8) 0.13476(6) 0.0244(2) Uani 1 1 d . . . . .
C4 C 0.67379(7) 0.17954(9) 0.11223(6) 0.0277(2) Uani 1 1 d . . . . .
H4 H 0.693042 0.136944 0.088924 0.033 Uiso 1 1 calc R . . . .
C5 C 0.69757(6) 0.27461(9) 0.12201(6) 0.0276(2) Uani 1 1 d . . . . .
C6 C 0.66774(6) 0.33835(9) 0.15464(6) 0.0253(2) Uani 1 1 d . . . . .
H6 H 0.682542 0.403754 0.161652 0.030 Uiso 1 1 calc R . . . .
C7 C 0.60422(7) 0.03527(9) 0.12687(6) 0.0286(2) Uani 1 1 d . . . . .
C8 C 0.64027(9) -0.01333(10) 0.19775(7) 0.0395(3) Uani 1 1 d . . . . .
H8A H 0.691378 -0.003463 0.214824 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.629969 -0.082570 0.193316 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.622438 0.015053 0.230285 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.52440(8) 0.01871(10) 0.10021(8) 0.0376(3) Uani 1 1 d . . . . .
H9A H 0.507000 0.041958 0.134496 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.514343 -0.050319 0.092258 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.500817 0.053907 0.056842 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.63031(8) -0.01461(10) 0.07613(7) 0.0344(3) Uani 1 1 d . . . . .
H10A H 0.609816 0.017473 0.031142 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.615863 -0.082448 0.071028 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.681876 -0.010630 0.093907 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.75779(8) 0.30369(11) 0.10027(7) 0.0351(3) Uani 1 1 d . . . . .
C12 C 0.77561(9) 0.41074(12) 0.11269(8) 0.0444(4) Uani 1 1 d . . . . .
H12A H 0.734834 0.449233 0.083716 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.815984 0.425683 0.100967 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.787451 0.426010 0.161369 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.82447(9) 0.24580(17) 0.14296(12) 0.0592(5) Uani 1 1 d . . . . .
H13A H 0.837860 0.259231 0.192135 0.089 Uiso 1 1 calc GR . . . .
H13B H 0.863092 0.264567 0.129546 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.814919 0.176764 0.134378 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.73719(10) 0.28312(13) 0.02310(9) 0.0485(4) Uani 1 1 d . . . . .
H14A H 0.726755 0.214334 0.014099 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.776331 0.300907 0.010194 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.695349 0.321025 -0.004182 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.59629(6) 0.30030(8) 0.39264(6) 0.0250(2) Uani 1 1 d . . . . .
H15A H 0.564528 0.265596 0.409832 0.030 Uiso 1 1 calc R . . . .
H15B H 0.642408 0.308922 0.431726 0.030 Uiso 1 1 calc R . . . .
C16 C 0.56545(6) 0.39705(8) 0.36514(6) 0.0239(2) Uani 1 1 d . . . . .
C17 C 0.57140(7) 0.48184(9) 0.40216(6) 0.0296(2) Uani 1 1 d . . . . .
H17 H 0.600164 0.484761 0.450100 0.036 Uiso 1 1 calc R . . . .
C18 C 0.53408(8) 0.56230(9) 0.36712(7) 0.0329(3) Uani 1 1 d . . . . .
H18 H 0.537808 0.621195 0.391317 0.039 Uiso 1 1 calc R . . . .
C19 C 0.49125(7) 0.55755(9) 0.29685(7) 0.0310(2) Uani 1 1 d . . . . .
H19 H 0.464679 0.611881 0.273096 0.037 Uiso 1 1 calc R . . . .
C20 C 0.48858(6) 0.47126(8) 0.26271(6) 0.0251(2) Uani 1 1 d . . . . .
C21 C 0.44929(6) 0.45151(9) 0.18709(6) 0.0274(2) Uani 1 1 d . . . . .
H21A H 0.402326 0.482635 0.170522 0.033 Uiso 1 1 calc R . . . .
H21B H 0.475626 0.478752 0.160889 0.033 Uiso 1 1 calc R . . . .
C22 C 0.38260(6) 0.30845(9) 0.19585(6) 0.0284(2) Uani 1 1 d . . . . .
H22A H 0.372119 0.357684 0.224454 0.034 Uiso 1 1 calc R . . . .
H22B H 0.339229 0.297665 0.153938 0.034 Uiso 1 1 calc R . . . .
C23 C 0.40406(6) 0.21598(9) 0.23578(6) 0.0271(2) Uani 1 1 d . . . . .
C24 C 0.36042(7) 0.14328(11) 0.24178(7) 0.0354(3) Uani 1 1 d . . . . .
H24 H 0.310697 0.147005 0.217486 0.043 Uiso 1 1 calc R . . . .
C25 C 0.39113(8) 0.06528(11) 0.28400(8) 0.0414(3) Uani 1 1 d . . . . .
H25 H 0.362133 0.014548 0.288194 0.050 Uiso 1 1 calc R . . . .
C26 C 0.46379(8) 0.06023(10) 0.32030(7) 0.0361(3) Uani 1 1 d . . . . .
H26 H 0.484766 0.007788 0.350404 0.043 Uiso 1 1 calc R . . . .
C27 C 0.50482(7) 0.13403(8) 0.31130(6) 0.0262(2) Uani 1 1 d . . . . .
C28 C 0.58385(6) 0.13928(8) 0.34063(6) 0.0260(2) Uani 1 1 d . . . . .
H28A H 0.602507 0.096361 0.314286 0.031 Uiso 1 1 calc R . . . .
H28B H 0.603128 0.117644 0.389309 0.031 Uiso 1 1 calc R . . . .
C29 C 0.68153(6) 0.24479(9) 0.34195(6) 0.0275(2) Uani 1 1 d . . . . .
H29 H 0.682064 0.216964 0.298417 0.033 Uiso 1 1 calc R . . . .
C30 C 0.73194(7) 0.18502(12) 0.40200(7) 0.0372(3) Uani 1 1 d . . . . .
H30A H 0.729801 0.207394 0.445208 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.780158 0.192359 0.404550 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.718213 0.116968 0.394769 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.70868(7) 0.34777(10) 0.34791(7) 0.0333(3) Uani 1 1 d . . . . .
H31A H 0.674023 0.387638 0.312132 0.050 Uiso 1 1 calc GR . . . .
H31B H 0.753425 0.348458 0.341911 0.050 Uiso 1 1 calc GR . . . .
H31C H 0.716070 0.373554 0.393508 0.050 Uiso 1 1 calc GR . . . .
C32 C 0.42682(6) 0.32294(10) 0.10046(6) 0.0283(2) Uani 1 1 d . . . . .
H32 H 0.472379 0.331187 0.094767 0.034 Uiso 1 1 calc R . . . .
C33 C 0.40298(7) 0.21942(10) 0.08169(7) 0.0331(3) Uani 1 1 d . . . . .
H33A H 0.434203 0.176023 0.117341 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.404822 0.203377 0.037175 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.354515 0.212051 0.078426 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.37316(7) 0.39182(11) 0.04983(7) 0.0374(3) Uani 1 1 d . . . . .
H34A H 0.328479 0.387887 0.055824 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.365387 0.373713 0.002465 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.391269 0.457926 0.058819 0.056 Uiso 1 1 calc GR . . . .
C35 C 0.33042(6) 0.66212(8) 0.38701(5) 0.0233(2) Uani 1 1 d . . . . .
C36 C 0.28727(6) 0.65874(9) 0.42449(6) 0.0262(2) Uani 1 1 d . . . . .
H36 H 0.280746 0.716145 0.445835 0.031 Uiso 1 1 calc R . . . .
C37 C 0.25353(7) 0.57461(10) 0.43173(7) 0.0313(2) Uani 1 1 d . . . . .
H37 H 0.225873 0.575381 0.458619 0.038 Uiso 1 1 calc R . . . .
C38 C 0.26031(7) 0.48978(9) 0.39973(7) 0.0327(3) Uani 1 1 d . . . . .
H38 H 0.236981 0.432592 0.403950 0.039 Uiso 1 1 calc R . . . .
C39 C 0.30178(7) 0.49024(9) 0.36150(6) 0.0301(2) Uani 1 1 d . . . . .
H39 H 0.306718 0.433044 0.339028 0.036 Uiso 1 1 calc R . . . .
C40 C 0.33627(6) 0.57441(8) 0.35595(6) 0.0262(2) Uani 1 1 d . . . . .
H40 H 0.364938 0.572478 0.330095 0.031 Uiso 1 1 calc R . . . .
C41 C 0.39112(6) 0.76451(8) 0.31426(6) 0.0251(2) Uani 1 1 d . . . . .
C42 C 0.33853(7) 0.74100(9) 0.24934(6) 0.0302(2) Uani 1 1 d . . . . .
H42 H 0.295469 0.714161 0.247546 0.036 Uiso 1 1 calc R . . . .
C43 C 0.34702(9) 0.75550(10) 0.18746(7) 0.0375(3) Uani 1 1 d . . . . .
H43 H 0.309835 0.739492 0.144799 0.045 Uiso 1 1 calc R . . . .
C44 C 0.40959(10) 0.79321(10) 0.18819(8) 0.0426(3) Uani 1 1 d . . . . .
H44 H 0.415519 0.803717 0.146287 0.051 Uiso 1 1 calc R . . . .
C45 C 0.46323(9) 0.81526(11) 0.25096(8) 0.0391(3) Uani 1 1 d . . . . .
H45 H 0.506612 0.840266 0.252269 0.047 Uiso 1 1 calc R . . . .
C46 C 0.45395(7) 0.80094(8) 0.31246(7) 0.0299(2) Uani 1 1 d . . . . .
H46 H 0.491708 0.816499 0.354834 0.036 Uiso 1 1 calc R . . . .
C47 C 0.33180(6) 0.85596(8) 0.38885(6) 0.0246(2) Uani 1 1 d . . . . .
C48 C 0.28540(6) 0.90451(8) 0.33018(6) 0.0253(2) Uani 1 1 d . . . . .
H48 H 0.278881 0.880126 0.285982 0.030 Uiso 1 1 calc R . . . .
C49 C 0.24827(7) 0.98728(9) 0.33387(7) 0.0299(2) Uani 1 1 d . . . . .
H49 H 0.217987 1.018278 0.292647 0.036 Uiso 1 1 calc R . . . .
C50 C 0.25542(8) 1.02415(10) 0.39711(8) 0.0361(3) Uani 1 1 d . . . . .
H50 H 0.230547 1.080560 0.399877 0.043 Uiso 1 1 calc R . . . .
C51 C 0.29958(9) 0.97722(11) 0.45646(8) 0.0407(3) Uani 1 1 d . . . . .
H51 H 0.304612 1.000939 0.500414 0.049 Uiso 1 1 calc R . . . .
C52 C 0.33655(8) 0.89556(10) 0.45188(7) 0.0348(3) Uani 1 1 d . . . . .
H52 H 0.366530 0.864978 0.493429 0.042 Uiso 1 1 calc R . . . .
C53 C 0.45206(6) 0.75452(9) 0.45347(6) 0.0258(2) Uani 1 1 d . . . . .
C54 C 0.48130(6) 0.66814(9) 0.48741(6) 0.0268(2) Uani 1 1 d . . . . .
H54 H 0.455495 0.610050 0.471845 0.032 Uiso 1 1 calc R . . . .
C55 C 0.54671(7) 0.66388(11) 0.54308(7) 0.0343(3) Uani 1 1 d . . . . .
H55 H 0.564484 0.603750 0.564437 0.041 Uiso 1 1 calc R . . . .
C56 C 0.58577(8) 0.74747(13) 0.56720(8) 0.0422(3) Uani 1 1 d . . . . .
H56 H 0.630385 0.745084 0.604885 0.051 Uiso 1 1 calc R . . . .
C57 C 0.55855(8) 0.83473(12) 0.53534(8) 0.0450(4) Uani 1 1 d . . . . .
H57 H 0.584539 0.892550 0.551478 0.054 Uiso 1 1 calc R . . . .
C58 C 0.49327(8) 0.83763(10) 0.47982(7) 0.0366(3) Uani 1 1 d . . . . .
H58 H 0.475821 0.898087 0.458864 0.044 Uiso 1 1 calc R . . . .
B1 B 0.37630(7) 0.75862(9) 0.38550(6) 0.0231(2) Uani 1 1 d . . . . .
O3 O 0.56672(8) 0.74340(8) 0.07341(7) 0.0517(3) Uani 1 1 d . . . . .
O4 O 0.49891(6) 0.57197(9) 0.08515(6) 0.0471(3) Uani 1 1 d . . . . .
C59 C 0.49336(11) 0.72871(12) 0.03374(9) 0.0486(4) Uani 1 1 d . . . . .
H59A H 0.479467 0.762490 -0.011048 0.058 Uiso 1 1 calc R . . . .
H59B H 0.465775 0.756445 0.058530 0.058 Uiso 1 1 calc R . . . .
C60 C 0.47683(9) 0.62372(12) 0.02125(8) 0.0431(3) Uani 1 1 d . . . . .
H60A H 0.425416 0.615229 -0.004665 0.052 Uiso 1 1 calc R . . . .
H60B H 0.501121 0.597227 -0.007105 0.052 Uiso 1 1 calc R . . . .
C61 C 0.57241(9) 0.58681(12) 0.12465(9) 0.0455(4) Uani 1 1 d . . . . .
H61A H 0.600022 0.560549 0.099399 0.055 Uiso 1 1 calc R . . . .
H61B H 0.586858 0.552385 0.169244 0.055 Uiso 1 1 calc R . . . .
C62 C 0.58724(11) 0.69302(13) 0.13748(9) 0.0495(4) Uani 1 1 d . . . . .
H62A H 0.560835 0.718734 0.164090 0.059 Uiso 1 1 calc R . . . .
H62B H 0.638205 0.703033 0.165025 0.059 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
Co1 O1 1.8784(8) . ?
Co1 O2 1.8855(8) . ?
Co1 N1 2.0326(12) . ?
Co1 N2 2.0376(12) . ?
Co1 N3 1.8679(10) . ?
Co1 N4 1.8732(10) . ?
O1 C1 1.3577(14) . ?
O2 C2 1.3538(14) . ?
N1 C15 1.5160(15) . ?
N1 C28 1.5020(15) . ?
N1 C29 1.5162(15) . ?
N2 C21 1.5017(16) . ?
N2 C22 1.5141(15) . ?
N2 C32 1.5188(15) . ?
N3 C23 1.3399(16) . ?
N3 C27 1.3337(15) . ?
N4 C16 1.3412(15) . ?
N4 C20 1.3384(15) . ?
C1 C2 1.4107(15) . ?
C1 C6 1.3932(16) . ?
C2 C3 1.4103(16) . ?
C3 C4 1.4027(17) . ?
C3 C7 1.5368(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3937(18) . ?
C5 C6 1.4028(17) . ?
C5 C11 1.5380(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.5379(19) . ?
C7 C9 1.533(2) . ?
C7 C10 1.5388(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.527(2) . ?
C11 C13 1.540(2) . ?
C11 C14 1.538(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5003(16) . ?
C16 C17 1.3901(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3911(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3867(17) . ?
C20 C21 1.5018(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5019(18) . ?
C23 C24 1.3904(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.3883(17) . ?
C27 C28 1.4999(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C30 1.5275(18) . ?
C29 C31 1.5211(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.5188(19) . ?
C32 C34 1.5315(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.4053(17) . ?
C35 C40 1.4093(16) . ?
C35 B1 1.6469(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.3975(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.3907(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.3958(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.4091(18) . ?
C41 C46 1.4056(18) . ?
C41 B1 1.6493(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.3981(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.3981(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.4021(16) . ?
C47 C52 1.4054(17) . ?
C47 B1 1.6498(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.3992(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.3809(19) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.3900(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.4039(17) . ?
C53 C58 1.4097(18) . ?
C53 B1 1.6530(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.3973(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(2) . ?
C58 H58 0.9500 . ?
O3 C59 1.426(2) . ?
O3 C62 1.429(2) . ?
O4 C60 1.4333(18) . ?
O4 C61 1.428(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.495(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.507(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 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
O1 Co1 O2 87.29(4) . . ?
O1 Co1 N1 102.75(4) . . ?
O1 Co1 N2 91.64(4) . . ?
O2 Co1 N1 91.60(4) . . ?
O2 Co1 N2 102.75(4) . . ?
N1 Co1 N2 160.19(4) . . ?
N3 Co1 O1 172.83(4) . . ?
N3 Co1 O2 87.35(4) . . ?
N3 Co1 N1 82.15(5) . . ?
N3 Co1 N2 84.91(4) . . ?
N3 Co1 N4 95.89(4) . . ?
N4 Co1 O1 89.84(4) . . ?
N4 Co1 O2 174.44(4) . . ?
N4 Co1 N1 84.38(4) . . ?
N4 Co1 N2 82.08(5) . . ?
C1 O1 Co1 109.74(7) . . ?
C2 O2 Co1 110.40(7) . . ?
C15 N1 Co1 106.57(7) . . ?
C15 N1 C29 111.90(9) . . ?
C28 N1 Co1 103.35(7) . . ?
C28 N1 C15 108.96(9) . . ?
C28 N1 C29 110.63(9) . . ?
C29 N1 Co1 114.94(7) . . ?
C21 N2 Co1 103.87(7) . . ?
C21 N2 C22 109.50(9) . . ?
C21 N2 C32 109.24(9) . . ?
C22 N2 Co1 106.43(7) . . ?
C22 N2 C32 112.62(9) . . ?
C32 N2 Co1 114.75(8) . . ?
C23 N3 Co1 118.59(8) . . ?
C27 N3 Co1 116.85(8) . . ?
C27 N3 C23 123.32(10) . . ?
C16 N4 Co1 118.99(8) . . ?
C20 N4 Co1 117.46(8) . . ?
C20 N4 C16 122.83(10) . . ?
O1 C1 C2 116.49(10) . . ?
O1 C1 C6 122.31(10) . . ?
C6 C1 C2 121.15(10) . . ?
O2 C2 C1 115.40(10) . . ?
O2 C2 C3 124.48(10) . . ?
C3 C2 C1 120.06(10) . . ?
C2 C3 C7 122.58(11) . . ?
C4 C3 C2 116.91(11) . . ?
C4 C3 C7 120.36(10) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 C3 123.88(11) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 118.16(11) . . ?
C4 C5 C11 118.85(11) . . ?
C6 C5 C11 122.91(11) . . ?
C1 C6 C5 119.77(11) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C3 C7 C8 108.44(10) . . ?
C3 C7 C10 111.67(11) . . ?
C8 C7 C10 108.13(11) . . ?
C9 C7 C3 112.04(10) . . ?
C9 C7 C8 109.16(12) . . ?
C9 C7 C10 107.31(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C13 109.24(12) . . ?
C12 C11 C5 111.83(12) . . ?
C12 C11 C13 107.91(14) . . ?
C12 C11 C14 108.00(12) . . ?
C14 C11 C5 110.39(12) . . ?
C14 C11 C13 109.40(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 N1 110.28(9) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
N4 C16 C15 112.47(10) . . ?
N4 C16 C17 119.89(11) . . ?
C17 C16 C15 127.56(11) . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.21(12) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.79(12) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 118.09(11) . . ?
C20 C19 H19 121.0 . . ?
N4 C20 C19 120.14(11) . . ?
N4 C20 C21 112.74(10) . . ?
C19 C20 C21 127.09(11) . . ?
N2 C21 C20 109.53(9) . . ?
N2 C21 H21A 109.8 . . ?
N2 C21 H21B 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 N2 110.61(10) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
N3 C23 C22 112.88(10) . . ?
N3 C23 C24 119.35(12) . . ?
C24 C23 C22 127.75(12) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.46(13) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.90(12) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.08(13) . . ?
C27 C26 H26 121.0 . . ?
N3 C27 C26 119.86(12) . . ?
N3 C27 C28 113.06(10) . . ?
C26 C27 C28 126.98(12) . . ?
N1 C28 H28A 109.8 . . ?
N1 C28 H28B 109.8 . . ?
C27 C28 N1 109.18(9) . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
N1 C29 H29 107.5 . . ?
N1 C29 C30 112.90(10) . . ?
N1 C29 C31 111.64(10) . . ?
C30 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C31 C29 C30 109.46(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32 107.5 . . ?
N2 C32 C34 112.94(11) . . ?
C33 C32 N2 111.57(10) . . ?
C33 C32 H32 107.5 . . ?
C33 C32 C34 109.71(11) . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 114.96(11) . . ?
C36 C35 B1 122.31(10) . . ?
C40 C35 B1 122.51(10) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.87(12) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.24(12) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.76(12) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.26(12) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 118.6 . . ?
C39 C40 C35 122.89(12) . . ?
C39 C40 H40 118.6 . . ?
C42 C41 B1 121.69(11) . . ?
C46 C41 C42 114.94(11) . . ?
C46 C41 B1 123.14(11) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 C41 122.79(13) . . ?
C43 C42 H42 118.6 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.17(14) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 118.91(13) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.38(14) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 118.6 . . ?
C45 C46 C41 122.78(13) . . ?
C45 C46 H46 118.6 . . ?
C48 C47 C52 114.55(11) . . ?
C48 C47 B1 123.56(10) . . ?
C52 C47 B1 121.87(10) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.89(11) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.36(12) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.68(12) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.21(13) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 118.4 . . ?
C51 C52 C47 123.28(12) . . ?
C51 C52 H52 118.4 . . ?
C54 C53 C58 115.20(11) . . ?
C54 C53 B1 122.72(10) . . ?
C58 C53 B1 122.03(11) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 C53 122.87(12) . . ?
C55 C54 H54 118.6 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.05(13) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 118.96(13) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.22(14) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 118.7 . . ?
C57 C58 C53 122.69(13) . . ?
C57 C58 H58 118.7 . . ?
C35 B1 C41 111.86(9) . . ?
C35 B1 C47 109.30(10) . . ?
C35 B1 C53 108.01(9) . . ?
C41 B1 C47 107.75(9) . . ?
C41 B1 C53 109.88(10) . . ?
C47 B1 C53 110.04(9) . . ?
C59 O3 C62 109.55(13) . . ?
C61 O4 C60 110.29(12) . . ?
O3 C59 H59A 109.4 . . ?
O3 C59 H59B 109.4 . . ?
O3 C59 C60 110.98(14) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
O4 C60 C59 110.87(14) . . ?
O4 C60 H60A 109.5 . . ?
O4 C60 H60B 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
O4 C61 H61A 109.7 . . ?
O4 C61 H61B 109.7 . . ?
O4 C61 C62 109.83(14) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
O3 C62 C61 110.17(14) . . ?
O3 C62 H62A 109.6 . . ?
O3 C62 H62B 109.6 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT058_1-co                
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The Australian Synchrotron uses the XDS software package to process 
the collected data.  XDS output does not report the maximum and minimum 
transmission factors when the data is processed
;
_vrf_PLAT059_1-co                
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The Australian Synchrotron uses the XDS software package to process 
the collected data.  XDS output does not report the maximum and minimum 
transmission factors when the data is processed
;
_vrf_PLAT911_1-co                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         15 Report
RESPONSE: Data were collected at the synchrotron where limited
crystal rotation is available. Not all reflections are able to be measured by
the detector
;
_vrf_PLAT913_1-co                
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          7 Note  
RESPONSE: Data were collected at the synchrotron where limited
crystal rotation is available. Not all reflections are able to be measured by
the detector
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, dioxane'
_exptl_crystal_preparation       'Magnetic properties'
