# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1888983'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H57 Cl2 Co N5'
_chemical_formula_sum            'C49 H57 Cl2 Co N5'
_chemical_formula_weight         845.82
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.9448(4)
_cell_length_b                   8.89550(10)
_cell_length_c                   30.1258(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.649(2)
_cell_angle_gamma                90
_cell_volume                     4766.13(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49011
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.84
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.352
_exptl_absorpt_coefficient_mu    4.128
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish green'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71541
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.954
_diffrn_reflns_theta_min         3.603
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5655
_reflns_number_total             9123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.136.0 (STOE, 2017)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.2.0 (STOE, 2017)
X-Area LANA 1.71.6.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.79, Darmstadt 2017
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9123
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      0.871
_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)+(0.0631P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C28A \\sim C27-C28B \\sim C27-C29A \\sim C27-C29B \\sim C27-C30A \\sim
C27-C30B
 with sigma of 0.02
 C31-C32A \\sim C31-C33A \\sim C31-C34A \\sim C31-C32B \\sim C31-C33B \\sim
C31-C34B
 with sigma of 0.02
 C42-C43A \\sim C42-C44A \\sim C42-C45A \\sim C42-C43B \\sim C42-C44B \\sim
C42-C45B
 with sigma of 0.02
 C46-C47A \\sim C46-C48A \\sim C46-C49A \\sim C46-C47B \\sim C46-C48B \\sim
C46-C49B
 with sigma of 0.02
 C28A-C29A \\sim C28A-C30A \\sim C29A-C30A \\sim C28B-C29B \\sim C28B-C30B
\\sim C29B-C30B
 with sigma of 0.02
 C32A-C33A \\sim C32A-C34A \\sim C33A-C34A \\sim C32B-C33B \\sim C32B-C34B
\\sim C33B-C34B
 with sigma of 0.02
 C43A-C44A \\sim C43A-C45A \\sim C44A-C45A \\sim C43B-C44B \\sim C43B-C45B
\\sim C44B-C45B
 with sigma of 0.02
 C47A-C48A \\sim C47A-C49A \\sim C48A-C49A \\sim C47B-C48B \\sim C47B-C49B
\\sim C48B-C49B
 with sigma of 0.02
 C23-C28A \\sim C23-C29A \\sim C23-C30A \\sim C23-C28B \\sim C23-C29B \\sim
C23-C30B
 with sigma of 0.02
 C25-C32A \\sim C25-C33A \\sim C25-C34A \\sim C25-C32B \\sim C25-C33B \\sim
C25-C34B
 with sigma of 0.02
 C38-C43A \\sim C38-C44A \\sim C38-C45A \\sim C38-C43B \\sim C38-C44B \\sim
C38-C45B
 with sigma of 0.02
 C40-C47A \\sim C40-C48A \\sim C40-C49A \\sim C40-C47B \\sim C40-C48B \\sim
C40-C49B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(C43A) = Uanis(C43B)
Uanis(C44A) = Uanis(C44B)
Uanis(C45A) = Uanis(C45B)
Uanis(C47A) = Uanis(C47B)
Uanis(C48A) = Uanis(C48B)
Uanis(C49A) = Uanis(C49B)
4. Rigid body (RIGU) restrains
 C28A, C29A, C30A, C28B, C29B, C30B, C32A, C33A, C34A, C32B, C33B, C34B, C43A,
 C44A, C45A, C43B, C44B, C45B, C47A, C48A, C49A, C47B, C48B, C49B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44B)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(3)
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(3)
 Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48B)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=Sof(C49B)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(4)
 Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48A)=Sof(H48A)=Sof(H48B)=
 Sof(H48C)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C35(H35A,H35B)
6.b Me refined with riding coordinates:
 C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C28B(H28D,
 H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C32A(H32A,H32B,H32C),
 C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C32B(H32D,H32E,H32F), C33B(H33D,
 H33E,H33F), C34B(H34D,H34E,H34F), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C),
 C45A(H45A,H45B,H45C), C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F), C45B(H45D,
 H45E,H45F), C47A(H47A,H47B,H47C), C48A(H48A,H48B,H48C), C49A(H49A,H49B,H49C),
 C47B(H47D,H47E,H47F), C48B(H48D,H48E,H48F), C49B(H49D,H49E,H49F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C24(H24), C26(H26), C37(H37), C39(H39),
  C41(H41)
;
_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 0.41188(2) 0.74371(5) 0.37546(2) 0.02518(11) Uani 1 1 d . . . . .
Cl1 Cl 0.53570(4) 0.82132(7) 0.38482(2) 0.03240(16) Uani 1 1 d . . . . .
Cl2 Cl 0.31444(4) 0.89690(8) 0.38497(2) 0.0468(2) Uani 1 1 d . . . . .
N1 N 0.40980(11) 0.6365(2) 0.43761(6) 0.0250(5) Uani 1 1 d . . . . .
N2 N 0.39390(11) 0.4302(2) 0.47775(6) 0.0247(5) Uani 1 1 d . . . . .
N3 N 0.38511(11) 0.5184(2) 0.35892(6) 0.0253(5) Uani 1 1 d . . . . .
N4 N 0.40080(11) 0.7393(2) 0.30443(6) 0.0255(5) Uani 1 1 d . . . . .
N5 N 0.37803(12) 0.6099(2) 0.24046(6) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.42126(14) 0.6750(3) 0.48225(7) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.43915(14) 0.8144(3) 0.50211(8) 0.0269(6) Uani 1 1 d . . . . .
H2 H 0.443556 0.902014 0.484611 0.032 Uiso 1 1 calc R . . . .
C3 C 0.45018(14) 0.8194(3) 0.54833(8) 0.0316(6) Uani 1 1 d . . . . .
H3 H 0.462589 0.911986 0.563200 0.038 Uiso 1 1 calc R . . . .
C4 C 0.44317(15) 0.6885(3) 0.57351(8) 0.0329(6) Uani 1 1 d . . . . .
H4 H 0.452392 0.695370 0.605239 0.039 Uiso 1 1 calc R . . . .
C5 C 0.42365(14) 0.5508(3) 0.55463(8) 0.0289(6) Uani 1 1 d . . . . .
H5 H 0.418280 0.463850 0.572219 0.035 Uiso 1 1 calc R . . . .
C6 C 0.41224(13) 0.5475(3) 0.50785(7) 0.0251(6) Uani 1 1 d . . . . .
C7 C 0.39326(14) 0.4913(3) 0.43617(7) 0.0244(5) Uani 1 1 d . . . . .
C8 C 0.37574(14) 0.4194(3) 0.39155(8) 0.0255(6) Uani 1 1 d . . . . .
C9 C 0.35064(15) 0.2746(3) 0.38161(8) 0.0302(6) Uani 1 1 d . . . . .
H9 H 0.345058 0.204422 0.404691 0.036 Uiso 1 1 calc R . . . .
C10 C 0.33391(15) 0.2355(3) 0.33684(8) 0.0320(6) Uani 1 1 d . . . . .
H10 H 0.315953 0.137168 0.329113 0.038 Uiso 1 1 calc R . . . .
C11 C 0.34290(15) 0.3367(3) 0.30344(8) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.331210 0.309233 0.272824 0.038 Uiso 1 1 calc R . . . .
C12 C 0.36938(14) 0.4797(3) 0.31534(8) 0.0269(6) Uani 1 1 d . . . . .
C13 C 0.38215(14) 0.6065(3) 0.28631(8) 0.0264(6) Uani 1 1 d . . . . .
C14 C 0.39518(14) 0.7556(3) 0.22929(8) 0.0269(6) Uani 1 1 d . . . . .
C15 C 0.40046(15) 0.8228(3) 0.18812(8) 0.0343(6) Uani 1 1 d . . . . .
H15 H 0.389117 0.769117 0.160798 0.041 Uiso 1 1 calc R . . . .
C16 C 0.42277(15) 0.9701(3) 0.18885(8) 0.0358(7) Uani 1 1 d . . . . .
H16 H 0.427231 1.019327 0.161335 0.043 Uiso 1 1 calc R . . . .
C17 C 0.43929(15) 1.0508(3) 0.22912(8) 0.0327(6) Uani 1 1 d . . . . .
H17 H 0.455207 1.152463 0.228272 0.039 Uiso 1 1 calc R . . . .
C18 C 0.43275(14) 0.9846(3) 0.26982(8) 0.0294(6) Uani 1 1 d . . . . .
H18 H 0.443286 1.039285 0.297013 0.035 Uiso 1 1 calc R . . . .
C19 C 0.41017(14) 0.8348(3) 0.26970(8) 0.0262(6) Uani 1 1 d . . . . .
C20 C 0.37903(14) 0.2764(3) 0.49078(8) 0.0284(6) Uani 1 1 d . . . . .
H20A H 0.402757 0.260697 0.522021 0.034 Uiso 1 1 calc R . . . .
H20B H 0.403514 0.206844 0.471519 0.034 Uiso 1 1 calc R . . . .
C21 C 0.29714(14) 0.2352(3) 0.48768(8) 0.0294(6) Uani 1 1 d . . . . .
C22 C 0.24097(14) 0.3190(3) 0.46280(8) 0.0304(6) Uani 1 1 d . . . . .
H22 H 0.253232 0.411251 0.449628 0.036 Uiso 1 1 calc R . . . .
C23 C 0.16696(16) 0.2686(3) 0.45707(9) 0.0393(7) Uani 1 1 d D . . . .
C24 C 0.15123(17) 0.1343(4) 0.47862(12) 0.0517(8) Uani 1 1 d . . . . .
H24 H 0.100869 0.098701 0.475018 0.062 Uiso 1 1 calc R . . . .
C25 C 0.20595(17) 0.0510(4) 0.50496(12) 0.0508(8) Uani 1 1 d D . . . .
C26 C 0.27913(16) 0.1034(3) 0.50837(10) 0.0408(7) Uani 1 1 d . . . . .
H26 H 0.318078 0.047518 0.525357 0.049 Uiso 1 1 calc R . . . .
C27 C 0.10505(17) 0.3559(4) 0.42881(10) 0.0522(9) Uani 1 1 d D . . . .
C28A C 0.098(3) 0.514(3) 0.4465(14) 0.0732(13) Uani 0.050(4) 1 d D U P A 1
H28A H 0.057432 0.567359 0.427594 0.110 Uiso 0.050(4) 1 calc R . P A 1
H28B H 0.085746 0.509728 0.477303 0.110 Uiso 0.050(4) 1 calc R . P A 1
H28C H 0.145254 0.568286 0.446122 0.110 Uiso 0.050(4) 1 calc R . P A 1
C29A C 0.124(2) 0.364(6) 0.3803(6) 0.0654(12) Uani 0.050(4) 1 d D U P A 1
H29A H 0.128329 0.261616 0.368747 0.098 Uiso 0.050(4) 1 calc R . P A 1
H29B H 0.083116 0.416647 0.361434 0.098 Uiso 0.050(4) 1 calc R . P A 1
H29C H 0.171016 0.417866 0.379759 0.098 Uiso 0.050(4) 1 calc R . P A 1
C30A C 0.0294(10) 0.273(5) 0.4280(17) 0.0913(16) Uani 0.050(4) 1 d D U P A 1
H30A H 0.034053 0.170900 0.416531 0.137 Uiso 0.050(4) 1 calc R . P A 1
H30B H 0.015746 0.268585 0.458359 0.137 Uiso 0.050(4) 1 calc R . P A 1
H30C H -0.009680 0.327342 0.408431 0.137 Uiso 0.050(4) 1 calc R . P A 1
C28B C 0.0544(2) 0.4292(5) 0.46019(13) 0.0732(13) Uani 0.950(4) 1 d D U P A 2
H28D H 0.014200 0.485912 0.442379 0.110 Uiso 0.950(4) 1 calc R . P A 2
H28E H 0.032321 0.350811 0.477223 0.110 Uiso 0.950(4) 1 calc R . P A 2
H28F H 0.084498 0.497376 0.480939 0.110 Uiso 0.950(4) 1 calc R . P A 2
C29B C 0.1359(2) 0.4827(5) 0.40184(12) 0.0654(12) Uani 0.950(4) 1 d D U P A 2
H29D H 0.093961 0.535411 0.384248 0.098 Uiso 0.950(4) 1 calc R . P A 2
H29E H 0.164475 0.553567 0.422400 0.098 Uiso 0.950(4) 1 calc R . P A 2
H29F H 0.168834 0.439907 0.381648 0.098 Uiso 0.950(4) 1 calc R . P A 2
C30B C 0.0589(2) 0.2499(6) 0.39591(15) 0.0913(16) Uani 0.950(4) 1 d D U P A 2
H30D H 0.019091 0.306915 0.377809 0.137 Uiso 0.950(4) 1 calc R . P A 2
H30E H 0.091713 0.203620 0.376252 0.137 Uiso 0.950(4) 1 calc R . P A 2
H30F H 0.036249 0.171328 0.412583 0.137 Uiso 0.950(4) 1 calc R . P A 2
C31 C 0.18897(19) -0.0983(4) 0.52804(15) 0.0705(12) Uani 1 1 d D . . . .
C32A C 0.2253(3) -0.2253(4) 0.50159(14) 0.0552(11) Uani 0.889(6) 1 d D U P B 1
H32A H 0.279662 -0.208990 0.503891 0.083 Uiso 0.889(6) 1 calc R . P B 1
H32B H 0.215489 -0.323525 0.514385 0.083 Uiso 0.889(6) 1 calc R . P B 1
H32C H 0.203294 -0.222623 0.470031 0.083 Uiso 0.889(6) 1 calc R . P B 1
C33A C 0.1058(2) -0.1307(6) 0.5230(2) 0.102(2) Uani 0.889(6) 1 d D U P B 1
H33A H 0.085149 -0.128104 0.491213 0.153 Uiso 0.889(6) 1 calc R . P B 1
H33B H 0.097471 -0.230490 0.535259 0.153 Uiso 0.889(6) 1 calc R . P B 1
H33C H 0.080598 -0.054711 0.539277 0.153 Uiso 0.889(6) 1 calc R . P B 1
C34A C 0.2248(3) -0.1005(5) 0.57669(14) 0.0807(16) Uani 0.889(6) 1 d D U P B 1
H34A H 0.278679 -0.078919 0.578305 0.121 Uiso 0.889(6) 1 calc R . P B 1
H34B H 0.201030 -0.024137 0.593569 0.121 Uiso 0.889(6) 1 calc R . P B 1
H34C H 0.217903 -0.199916 0.589551 0.121 Uiso 0.889(6) 1 calc R . P B 1
C32B C 0.1740(19) -0.2274(17) 0.4990(7) 0.0552(11) Uani 0.111(6) 1 d D U P B 2
H32D H 0.164044 -0.315254 0.516938 0.083 Uiso 0.111(6) 1 calc R . P B 2
H32E H 0.130095 -0.207051 0.476838 0.083 Uiso 0.111(6) 1 calc R . P B 2
H32F H 0.217801 -0.247247 0.483631 0.083 Uiso 0.111(6) 1 calc R . P B 2
C33B C 0.1206(15) -0.063(3) 0.5547(11) 0.102(2) Uani 0.111(6) 1 d D U P B 2
H33D H 0.132637 0.025047 0.573951 0.153 Uiso 0.111(6) 1 calc R . P B 2
H33E H 0.075529 -0.041838 0.533434 0.153 Uiso 0.111(6) 1 calc R . P B 2
H33F H 0.111240 -0.149667 0.573193 0.153 Uiso 0.111(6) 1 calc R . P B 2
C34B C 0.2558(14) -0.129(3) 0.5661(8) 0.0807(16) Uani 0.111(6) 1 d D U P B 2
H34D H 0.264537 -0.040059 0.585199 0.121 Uiso 0.111(6) 1 calc R . P B 2
H34E H 0.243158 -0.214792 0.584262 0.121 Uiso 0.111(6) 1 calc R . P B 2
H34F H 0.301306 -0.152415 0.552759 0.121 Uiso 0.111(6) 1 calc R . P B 2
C35 C 0.36782(15) 0.4839(3) 0.20882(8) 0.0312(6) Uani 1 1 d . . . . .
H35A H 0.397274 0.397120 0.222141 0.037 Uiso 1 1 calc R . . . .
H35B H 0.388687 0.512819 0.181231 0.037 Uiso 1 1 calc R . . . .
C36 C 0.28725(15) 0.4348(3) 0.19611(8) 0.0293(6) Uani 1 1 d . . . . .
C37 C 0.22754(15) 0.5014(3) 0.21276(8) 0.0319(6) Uani 1 1 d . . . . .
H37 H 0.236142 0.585418 0.232225 0.038 Uiso 1 1 calc R . . . .
C38 C 0.15414(15) 0.4468(3) 0.20139(8) 0.0345(6) Uani 1 1 d D . . . .
C39 C 0.14443(16) 0.3255(3) 0.17267(9) 0.0393(7) Uani 1 1 d . . . . .
H39 H 0.095136 0.286449 0.164925 0.047 Uiso 1 1 calc R . . . .
C40 C 0.20365(16) 0.2572(3) 0.15439(9) 0.0377(7) Uani 1 1 d D . . . .
C41 C 0.27547(15) 0.3128(3) 0.16694(8) 0.0333(6) Uani 1 1 d . . . . .
H41 H 0.317004 0.267598 0.155578 0.040 Uiso 1 1 calc R . . . .
C42 C 0.08926(17) 0.5220(4) 0.22137(9) 0.0448(8) Uani 1 1 d D . . . .
C43A C 0.0878(2) 0.6894(4) 0.21063(12) 0.0571(10) Uani 0.972(3) 1 d D U P C 1
H43A H 0.081341 0.703430 0.178082 0.086 Uiso 0.972(3) 1 calc R . P C 1
H43B H 0.045923 0.736987 0.223092 0.086 Uiso 0.972(3) 1 calc R . P C 1
H43C H 0.135255 0.735447 0.223824 0.086 Uiso 0.972(3) 1 calc R . P C 1
C44A C 0.0992(2) 0.4960(5) 0.27143(10) 0.0632(11) Uani 0.972(3) 1 d D U P C 1
H44A H 0.099962 0.387762 0.277520 0.095 Uiso 0.972(3) 1 calc R . P C 1
H44B H 0.146705 0.540964 0.284971 0.095 Uiso 0.972(3) 1 calc R . P C 1
H44C H 0.057372 0.542504 0.284239 0.095 Uiso 0.972(3) 1 calc R . P C 1
C45A C 0.01208(18) 0.4567(4) 0.20138(12) 0.0599(10) Uani 0.972(3) 1 d D U P C 1
H45A H 0.004493 0.472379 0.168893 0.090 Uiso 0.972(3) 1 calc R . P C 1
H45B H 0.010803 0.348837 0.207829 0.090 Uiso 0.972(3) 1 calc R . P C 1
H45C H -0.027932 0.507639 0.214769 0.090 Uiso 0.972(3) 1 calc R . P C 1
C43B C 0.1212(17) 0.645(6) 0.254(2) 0.0571(10) Uani 0.028(3) 1 d D U P C 2
H43D H 0.157259 0.600664 0.278093 0.086 Uiso 0.028(3) 1 calc R . P C 2
H43E H 0.146586 0.721835 0.238491 0.086 Uiso 0.028(3) 1 calc R . P C 2
H43F H 0.080073 0.692095 0.267900 0.086 Uiso 0.028(3) 1 calc R . P C 2
C44B C 0.049(3) 0.407(4) 0.247(2) 0.0632(11) Uani 0.028(3) 1 d D U P C 2
H44D H 0.084840 0.361081 0.270710 0.095 Uiso 0.028(3) 1 calc R . P C 2
H44E H 0.008984 0.457051 0.261040 0.095 Uiso 0.028(3) 1 calc R . P C 2
H44F H 0.026638 0.328608 0.226734 0.095 Uiso 0.028(3) 1 calc R . P C 2
C45B C 0.034(2) 0.593(8) 0.1851(9) 0.0599(10) Uani 0.028(3) 1 d D U P C 2
H45D H 0.059642 0.666795 0.168483 0.090 Uiso 0.028(3) 1 calc R . P C 2
H45E H 0.011421 0.514907 0.164473 0.090 Uiso 0.028(3) 1 calc R . P C 2
H45F H -0.006234 0.643351 0.198778 0.090 Uiso 0.028(3) 1 calc R . P C 2
C46 C 0.18814(18) 0.1223(4) 0.12273(11) 0.0561(9) Uani 1 1 d D . . . .
C47A C 0.2448(14) 0.106(3) 0.0910(8) 0.0439(11) Uani 0.132(11) 1 d D U P D 1
H47A H 0.295340 0.121648 0.107104 0.066 Uiso 0.132(11) 1 calc R . P D 1
H47B H 0.241287 0.005253 0.077871 0.066 Uiso 0.132(11) 1 calc R . P D 1
H47C H 0.234935 0.181308 0.067102 0.066 Uiso 0.132(11) 1 calc R . P D 1
C48A C 0.205(2) -0.0169(17) 0.1584(7) 0.088(2) Uani 0.132(11) 1 d D U P D 1
H48A H 0.257700 -0.011114 0.172706 0.132 Uiso 0.132(11) 1 calc R . P D 1
H48B H 0.171641 -0.009901 0.181392 0.132 Uiso 0.132(11) 1 calc R . P D 1
H48C H 0.197187 -0.112858 0.142548 0.132 Uiso 0.132(11) 1 calc R . P D 1
C49A C 0.1086(8) 0.102(4) 0.1035(11) 0.0755(19) Uani 0.132(11) 1 d D U P D 1
H49A H 0.076443 0.115057 0.127098 0.113 Uiso 0.132(11) 1 calc R . P D 1
H49B H 0.095160 0.177164 0.079966 0.113 Uiso 0.132(11) 1 calc R . P D 1
H49C H 0.101511 0.001108 0.090735 0.113 Uiso 0.132(11) 1 calc R . P D 1
C47B C 0.2566(2) 0.0779(5) 0.10099(14) 0.0439(11) Uani 0.868(11) 1 d D U P D 2
H47D H 0.273454 0.164070 0.084667 0.066 Uiso 0.868(11) 1 calc R . P D 2
H47E H 0.297158 0.046285 0.124182 0.066 Uiso 0.868(11) 1 calc R . P D 2
H47F H 0.243475 -0.005397 0.080119 0.066 Uiso 0.868(11) 1 calc R . P D 2
C48B C 0.1615(5) -0.0083(5) 0.1479(2) 0.088(2) Uani 0.868(11) 1 d D U P D 2
H48D H 0.117417 0.021747 0.161745 0.132 Uiso 0.868(11) 1 calc R . P D 2
H48E H 0.148085 -0.091847 0.127176 0.132 Uiso 0.868(11) 1 calc R . P D 2
H48F H 0.201768 -0.040165 0.171240 0.132 Uiso 0.868(11) 1 calc R . P D 2
C49B C 0.1251(3) 0.1666(7) 0.08317(18) 0.0755(19) Uani 0.868(11) 1 d D U P D 2
H49D H 0.142304 0.251977 0.066656 0.113 Uiso 0.868(11) 1 calc R . P D 2
H49E H 0.114718 0.080820 0.062881 0.113 Uiso 0.868(11) 1 calc R . P D 2
H49F H 0.079086 0.194561 0.095432 0.113 Uiso 0.868(11) 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.3079(7) . ?
Co1 Cl2 2.2650(8) . ?
Co1 N1 2.1059(19) . ?
Co1 N3 2.106(2) . ?
Co1 N4 2.1229(18) . ?
N1 C1 1.377(3) . ?
N1 C7 1.324(3) . ?
N2 C6 1.393(3) . ?
N2 C7 1.364(3) . ?
N2 C20 1.458(3) . ?
N3 C8 1.347(3) . ?
N3 C12 1.350(3) . ?
N4 C13 1.326(3) . ?
N4 C19 1.375(3) . ?
N5 C13 1.374(3) . ?
N5 C14 1.384(3) . ?
N5 C35 1.467(3) . ?
C1 C2 1.395(4) . ?
C1 C6 1.393(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C7 C8 1.484(3) . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C12 C13 1.464(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.401(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.505(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 C24 1.407(4) . ?
C23 C27 1.520(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 C26 1.384(4) . ?
C25 C31 1.548(5) . ?
C26 H26 0.9500 . ?
C27 C28A 1.519(13) . ?
C27 C29A 1.544(13) . ?
C27 C30A 1.542(13) . ?
C27 C28B 1.540(5) . ?
C27 C29B 1.535(5) . ?
C27 C30B 1.530(5) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C32A 1.573(5) . ?
C31 C33A 1.509(5) . ?
C31 C34A 1.520(5) . ?
C31 C32B 1.447(11) . ?
C31 C33B 1.586(12) . ?
C31 C34B 1.570(12) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.510(4) . ?
C36 C37 1.376(4) . ?
C36 C41 1.394(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.403(4) . ?
C38 C39 1.380(4) . ?
C38 C42 1.533(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(4) . ?
C40 C41 1.385(4) . ?
C40 C46 1.535(4) . ?
C41 H41 0.9500 . ?
C42 C43A 1.524(4) . ?
C42 C44A 1.513(4) . ?
C42 C45A 1.548(4) . ?
C42 C43B 1.542(13) . ?
C42 C44B 1.528(13) . ?
C42 C45B 1.518(13) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46 C47A 1.493(11) . ?
C46 C48A 1.643(12) . ?
C46 C49A 1.478(11) . ?
C46 C47B 1.520(5) . ?
C46 C48B 1.500(5) . ?
C46 C49B 1.580(5) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Co1 Cl1 123.47(3) . . ?
N1 Co1 Cl1 99.06(6) . . ?
N1 Co1 Cl2 93.13(6) . . ?
N1 Co1 N4 151.35(8) . . ?
N3 Co1 Cl1 119.95(6) . . ?
N3 Co1 Cl2 116.56(6) . . ?
N3 Co1 N1 75.45(7) . . ?
N3 Co1 N4 75.89(7) . . ?
N4 Co1 Cl1 95.06(6) . . ?
N4 Co1 Cl2 99.69(6) . . ?
C1 N1 Co1 137.55(17) . . ?
C7 N1 Co1 116.29(15) . . ?
C7 N1 C1 106.16(19) . . ?
C6 N2 C20 124.32(19) . . ?
C7 N2 C6 105.7(2) . . ?
C7 N2 C20 129.9(2) . . ?
C8 N3 Co1 119.74(15) . . ?
C8 N3 C12 120.9(2) . . ?
C12 N3 Co1 118.97(16) . . ?
C13 N4 Co1 114.58(15) . . ?
C13 N4 C19 106.67(19) . . ?
C19 N4 Co1 138.69(16) . . ?
C13 N5 C14 106.33(19) . . ?
C13 N5 C35 128.5(2) . . ?
C14 N5 C35 124.75(19) . . ?
N1 C1 C2 129.5(2) . . ?
N1 C1 C6 109.0(2) . . ?
C6 C1 C2 121.6(2) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.4(2) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 122.2 . . ?
C4 C5 C6 115.5(2) . . ?
C6 C5 H5 122.2 . . ?
N2 C6 C1 106.53(19) . . ?
N2 C6 C5 131.5(2) . . ?
C1 C6 C5 121.9(2) . . ?
N1 C7 N2 112.6(2) . . ?
N1 C7 C8 118.0(2) . . ?
N2 C7 C8 129.4(2) . . ?
N3 C8 C7 110.3(2) . . ?
N3 C8 C9 121.2(2) . . ?
C9 C8 C7 128.4(2) . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.8(2) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.7(2) . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 120.3(2) . . ?
N3 C12 C13 110.8(2) . . ?
C11 C12 C13 128.8(2) . . ?
N4 C13 N5 111.8(2) . . ?
N4 C13 C12 119.5(2) . . ?
N5 C13 C12 128.7(2) . . ?
N5 C14 C15 131.5(2) . . ?
N5 C14 C19 106.4(2) . . ?
C15 C14 C19 122.0(2) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 C14 116.8(2) . . ?
C16 C15 H15 121.6 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.7(2) . . ?
C19 C18 H18 121.1 . . ?
N4 C19 C14 108.8(2) . . ?
N4 C19 C18 130.8(2) . . ?
C18 C19 C14 120.4(2) . . ?
N2 C20 H20A 108.5 . . ?
N2 C20 H20B 108.5 . . ?
N2 C20 C21 115.1(2) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C22 C21 C20 122.3(2) . . ?
C26 C21 C20 117.5(2) . . ?
C26 C21 C22 120.0(3) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 C27 121.3(3) . . ?
C24 C23 C27 121.1(3) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C31 123.1(3) . . ?
C26 C25 C24 117.0(3) . . ?
C26 C25 C31 119.8(3) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 C21 121.8(3) . . ?
C25 C26 H26 119.1 . . ?
C23 C27 C29A 108.7(10) . . ?
C23 C27 C30A 110.0(11) . . ?
C23 C27 C28B 108.6(3) . . ?
C23 C27 C29B 112.6(3) . . ?
C23 C27 C30B 109.9(3) . . ?
C28A C27 C23 111.6(11) . . ?
C28A C27 C29A 109.3(11) . . ?
C28A C27 C30A 109.4(11) . . ?
C30A C27 C29A 107.8(11) . . ?
C29B C27 C28B 107.3(3) . . ?
C30B C27 C28B 110.2(3) . . ?
C30B C27 C29B 108.2(3) . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C25 C31 C32A 105.6(3) . . ?
C25 C31 C33B 105.6(9) . . ?
C25 C31 C34B 107.6(9) . . ?
C33A C31 C25 111.8(3) . . ?
C33A C31 C32A 106.4(3) . . ?
C33A C31 C34A 112.4(4) . . ?
C34A C31 C25 111.2(3) . . ?
C34A C31 C32A 109.1(3) . . ?
C32B C31 C25 116.2(9) . . ?
C32B C31 C33B 111.7(10) . . ?
C32B C31 C34B 111.4(10) . . ?
C34B C31 C33B 103.4(9) . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31 C34A H34A 109.5 . . ?
C31 C34A H34B 109.5 . . ?
C31 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31 C34B H34D 109.5 . . ?
C31 C34B H34E 109.5 . . ?
C31 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N5 C35 H35A 108.6 . . ?
N5 C35 H35B 108.6 . . ?
N5 C35 C36 114.7(2) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C37 C36 C35 123.3(2) . . ?
C37 C36 C41 120.3(2) . . ?
C41 C36 C35 116.4(2) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C42 119.4(2) . . ?
C39 C38 C37 117.4(3) . . ?
C39 C38 C42 123.2(3) . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.2(3) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C46 120.0(2) . . ?
C41 C40 C39 117.7(3) . . ?
C41 C40 C46 122.3(3) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C38 C42 C45A 111.8(3) . . ?
C38 C42 C43B 109.1(11) . . ?
C43A C42 C38 109.6(2) . . ?
C43A C42 C45A 107.2(3) . . ?
C44A C42 C38 109.3(2) . . ?
C44A C42 C43A 110.9(3) . . ?
C44A C42 C45A 108.1(3) . . ?
C44B C42 C38 110.2(11) . . ?
C44B C42 C43B 107.9(11) . . ?
C45B C42 C38 111.1(11) . . ?
C45B C42 C43B 108.8(11) . . ?
C45B C42 C44B 109.6(11) . . ?
C42 C43A H43A 109.5 . . ?
C42 C43A H43B 109.5 . . ?
C42 C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42 C44A H44A 109.5 . . ?
C42 C44A H44B 109.5 . . ?
C42 C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42 C45A H45A 109.5 . . ?
C42 C45A H45B 109.5 . . ?
C42 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C42 C43B H43D 109.5 . . ?
C42 C43B H43E 109.5 . . ?
C42 C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42 C44B H44D 109.5 . . ?
C42 C44B H44E 109.5 . . ?
C42 C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42 C45B H45D 109.5 . . ?
C42 C45B H45E 109.5 . . ?
C42 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C40 C46 C48A 100.3(8) . . ?
C40 C46 C49B 109.0(3) . . ?
C47A C46 C40 113.0(10) . . ?
C47A C46 C48A 105.2(10) . . ?
C49A C46 C40 115.1(9) . . ?
C49A C46 C47A 116.2(10) . . ?
C49A C46 C48A 104.7(10) . . ?
C47B C46 C40 112.4(3) . . ?
C47B C46 C49B 106.2(3) . . ?
C48B C46 C40 109.6(3) . . ?
C48B C46 C47B 110.3(3) . . ?
C48B C46 C49B 109.3(3) . . ?
C46 C47A H47A 109.5 . . ?
C46 C47A H47B 109.5 . . ?
C46 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46 C48A H48A 109.5 . . ?
C46 C48A H48B 109.5 . . ?
C46 C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46 C49A H49A 109.5 . . ?
C46 C49A H49B 109.5 . . ?
C46 C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C46 C49B H49D 109.5 . . ?
C46 C49B H49E 109.5 . . ?
C46 C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.153 -0.044 0.322 118.5 4.6 ?
2 -0.153 0.044 0.678 118.5 3.7 ?
3 -0.153 0.456 0.178 118.5 3.7 ?
4 0.153 0.544 0.822 118.5 4.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1888985'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H57 Co N7 S2'
_chemical_formula_sum            'C51 H57 Co N7 S2'
_chemical_formula_weight         891.08
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   37.1120(8)
_cell_length_b                   15.8626(2)
_cell_length_c                   17.1798(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.502(2)
_cell_angle_gamma                90
_cell_volume                     10113.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40627
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.75
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53818
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.356
_diffrn_reflns_theta_min         3.030
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6689
_reflns_number_total             9638
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.136.0 (STOE, 2017)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.2.0 (STOE, 2017)
X-Area LANA 1.71.6.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.79, Darmstadt 2017
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9638
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C47 \\sim C46-C48 \\sim C46-C49 \\sim C46-C50 \\sim C46-C51 \\sim C46-C52
 with sigma of 0.01
 C47-C48 \\sim C47-C49 \\sim C48-C49 \\sim C50-C51 \\sim C50-C52 \\sim C51-C52
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C47, C48, C49, C50, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(1)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C35(H35A,H35B)
5.b Me refined with riding coordinates:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C24(H24), C26(H26), C37(H37), C39(H39),
  C41(H41)
5.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.73623(2) 0.65563(2) 0.36535(2) 0.02131(10) Uani 1 1 d . . . . .
S1 S 0.83763(2) 0.68549(7) 0.20202(5) 0.0637(3) Uani 1 1 d . . . . .
S2 S 0.63967(2) 0.62476(5) 0.18193(4) 0.03509(16) Uani 1 1 d . . . . .
N1 N 0.74202(5) 0.52974(12) 0.40024(11) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.71512(5) 0.41755(12) 0.45349(12) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.70332(5) 0.64341(11) 0.46479(11) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.73012(5) 0.77824(12) 0.40814(11) 0.0220(4) Uani 1 1 d . . . . .
N5 N 0.69777(5) 0.87097(12) 0.47618(12) 0.0218(4) Uani 1 1 d . . . . .
N6 N 0.77918(5) 0.66895(13) 0.30049(13) 0.0299(5) Uani 1 1 d . . . . .
N7 N 0.69248(5) 0.64119(13) 0.29749(12) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.75925(6) 0.45753(15) 0.37430(14) 0.0230(5) Uani 1 1 d . . . . .
C2 C 0.78899(6) 0.44810(17) 0.32541(15) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.800942 0.495485 0.303787 0.033 Uiso 1 1 calc R . . . .
C3 C 0.80016(7) 0.36669(17) 0.31008(16) 0.0319(6) Uani 1 1 d . . . . .
H3 H 0.820640 0.358128 0.278256 0.038 Uiso 1 1 calc R . . . .
C4 C 0.78210(7) 0.29637(17) 0.34017(16) 0.0329(6) Uani 1 1 d . . . . .
H4 H 0.790298 0.241501 0.327011 0.040 Uiso 1 1 calc R . . . .
C5 C 0.75277(6) 0.30465(16) 0.38835(15) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.740427 0.257122 0.408628 0.035 Uiso 1 1 calc R . . . .
C6 C 0.74228(6) 0.38741(16) 0.40560(14) 0.0240(5) Uani 1 1 d . . . . .
C7 C 0.71609(6) 0.50278(14) 0.44776(14) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.69358(6) 0.56583(14) 0.48722(13) 0.0198(5) Uani 1 1 d . . . . .
C9 C 0.66655(6) 0.55414(15) 0.54129(14) 0.0250(5) Uani 1 1 d . . . . .
H9 H 0.658388 0.499237 0.554437 0.030 Uiso 1 1 calc R . . . .
C10 C 0.65184(6) 0.62494(16) 0.57547(15) 0.0288(6) Uani 1 1 d . . . . .
H10 H 0.633478 0.618695 0.613221 0.035 Uiso 1 1 calc R . . . .
C11 C 0.66358(6) 0.70529(16) 0.55527(15) 0.0269(5) Uani 1 1 d . . . . .
H11 H 0.654287 0.754014 0.580219 0.032 Uiso 1 1 calc R . . . .
C12 C 0.68930(6) 0.71183(14) 0.49751(13) 0.0199(5) Uani 1 1 d . . . . .
C13 C 0.70520(6) 0.78826(14) 0.46219(14) 0.0207(5) Uani 1 1 d . . . . .
C14 C 0.71917(6) 0.91778(15) 0.42549(15) 0.0252(5) Uani 1 1 d . . . . .
C15 C 0.72208(7) 1.00408(16) 0.41274(16) 0.0302(6) Uani 1 1 d . . . . .
H15 H 0.707711 1.043375 0.440366 0.036 Uiso 1 1 calc R . . . .
C16 C 0.74652(7) 1.02979(17) 0.35868(16) 0.0336(6) Uani 1 1 d . . . . .
H16 H 0.749037 1.088242 0.347991 0.040 Uiso 1 1 calc R . . . .
C17 C 0.76830(7) 0.97083(17) 0.31808(16) 0.0320(6) Uani 1 1 d . . . . .
H17 H 0.785680 0.990995 0.282332 0.038 Uiso 1 1 calc R . . . .
C18 C 0.76479(6) 0.88489(17) 0.32934(15) 0.0291(6) Uani 1 1 d . . . . .
H18 H 0.778770 0.845385 0.301046 0.035 Uiso 1 1 calc R . . . .
C19 C 0.73955(6) 0.85912(15) 0.38466(14) 0.0225(5) Uani 1 1 d . . . . .
C20 C 0.69386(6) 0.36390(14) 0.50462(15) 0.0232(5) Uani 1 1 d . . . . .
H20A H 0.690474 0.393649 0.554680 0.028 Uiso 1 1 calc R . . . .
H20B H 0.707721 0.311862 0.515615 0.028 Uiso 1 1 calc R . . . .
C21 C 0.65726(6) 0.33931(15) 0.47269(14) 0.0227(5) Uani 1 1 d . . . . .
C22 C 0.64202(6) 0.26594(15) 0.50299(14) 0.0236(5) Uani 1 1 d . . . . .
H22 H 0.655203 0.233368 0.539879 0.028 Uiso 1 1 calc R . . . .
C23 C 0.60795(6) 0.24013(15) 0.47992(14) 0.0234(5) Uani 1 1 d . . . . .
C24 C 0.58926(6) 0.28989(15) 0.42617(14) 0.0245(5) Uani 1 1 d . . . . .
H24 H 0.565788 0.272858 0.410263 0.029 Uiso 1 1 calc R . . . .
C25 C 0.60356(6) 0.36349(15) 0.39483(14) 0.0236(5) Uani 1 1 d . . . . .
C26 C 0.63833(6) 0.38693(15) 0.41934(14) 0.0242(5) Uani 1 1 d . . . . .
H26 H 0.648962 0.436525 0.398736 0.029 Uiso 1 1 calc R . . . .
C27 C 0.59066(6) 0.15900(16) 0.51132(15) 0.0272(5) Uani 1 1 d . . . . .
C28 C 0.61516(7) 0.11386(17) 0.56929(17) 0.0345(6) Uani 1 1 d . . . . .
H28A H 0.637733 0.098377 0.543779 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.603156 0.062846 0.588097 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.620386 0.151304 0.613344 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.58286(8) 0.09910(17) 0.44280(17) 0.0389(7) Uani 1 1 d . . . . .
H29A H 0.566667 0.126885 0.405451 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.571448 0.047602 0.462214 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.605502 0.084640 0.417072 0.058 Uiso 1 1 calc GR . . . .
C30 C 0.55542(7) 0.18097(18) 0.55272(17) 0.0370(6) Uani 1 1 d . . . . .
H30A H 0.560646 0.217741 0.597249 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.543914 0.129098 0.571008 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.539184 0.210114 0.516354 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.58358(7) 0.41772(16) 0.33508(16) 0.0301(6) Uani 1 1 d . . . . .
C32 C 0.60326(7) 0.41013(19) 0.25721(16) 0.0380(7) Uani 1 1 d . . . . .
H32A H 0.628066 0.430361 0.263417 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.590756 0.444186 0.217777 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.603515 0.350999 0.240699 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.58341(7) 0.51016(17) 0.36133(18) 0.0380(7) Uani 1 1 d . . . . .
H33A H 0.571497 0.514686 0.411843 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.570358 0.544326 0.322814 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.608260 0.530524 0.366095 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.54458(7) 0.38904(19) 0.32223(18) 0.0399(7) Uani 1 1 d . . . . .
H34A H 0.544375 0.331293 0.301959 0.060 Uiso 1 1 calc GR . . . .
H34B H 0.532692 0.426647 0.284745 0.060 Uiso 1 1 calc GR . . . .
H34C H 0.531716 0.390820 0.371781 0.060 Uiso 1 1 calc GR . . . .
C35 C 0.67260(6) 0.90723(15) 0.53261(15) 0.0250(5) Uani 1 1 d . . . . .
H35A H 0.675914 0.969150 0.533814 0.030 Uiso 1 1 calc R . . . .
H35B H 0.678624 0.885221 0.585051 0.030 Uiso 1 1 calc R . . . .
C36 C 0.63335(6) 0.88798(15) 0.51464(15) 0.0245(5) Uani 1 1 d . . . . .
C37 C 0.60990(6) 0.88155(15) 0.57701(15) 0.0249(5) Uani 1 1 d . . . . .
H37 H 0.618648 0.889789 0.628589 0.030 Uiso 1 1 calc R . . . .
C38 C 0.57352(6) 0.86304(15) 0.56420(15) 0.0251(5) Uani 1 1 d . . . . .
C39 C 0.56200(6) 0.85206(15) 0.48727(15) 0.0267(5) Uani 1 1 d . . . . .
H39 H 0.537247 0.840371 0.477713 0.032 Uiso 1 1 calc R . . . .
C40 C 0.58499(6) 0.85742(15) 0.42395(15) 0.0251(5) Uani 1 1 d . . . . .
C41 C 0.62122(6) 0.87617(15) 0.43901(15) 0.0246(5) Uani 1 1 d . . . . .
H41 H 0.637600 0.880836 0.397044 0.030 Uiso 1 1 calc R . . . .
C42 C 0.54672(6) 0.85562(17) 0.63090(15) 0.0314(6) Uani 1 1 d . . . . .
C43 C 0.52684(8) 0.7708(2) 0.62657(18) 0.0453(7) Uani 1 1 d . . . . .
H43A H 0.513781 0.766751 0.576881 0.068 Uiso 1 1 calc GR . . . .
H43B H 0.509732 0.766865 0.669544 0.068 Uiso 1 1 calc GR . . . .
H43C H 0.544323 0.724658 0.630508 0.068 Uiso 1 1 calc GR . . . .
C44 C 0.56504(8) 0.8603(2) 0.71106(17) 0.0432(7) Uani 1 1 d . . . . .
H44A H 0.583308 0.815902 0.715319 0.065 Uiso 1 1 calc GR . . . .
H44B H 0.546978 0.852540 0.751702 0.065 Uiso 1 1 calc GR . . . .
H44C H 0.576556 0.915516 0.717420 0.065 Uiso 1 1 calc GR . . . .
C45 C 0.51945(7) 0.9275(2) 0.62388(18) 0.0434(7) Uani 1 1 d . . . . .
H45A H 0.532175 0.981668 0.625029 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.502604 0.924853 0.667424 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.506080 0.922212 0.574673 0.065 Uiso 1 1 calc GR . . . .
C46 C 0.57151(6) 0.84325(16) 0.34064(15) 0.0311(6) Uani 1 1 d D . . . .
C53 C 0.80359(6) 0.67620(17) 0.25918(15) 0.0301(6) Uani 1 1 d . . . . .
C54 C 0.66999(6) 0.63374(15) 0.25064(14) 0.0239(5) Uani 1 1 d . . . . .
C47 C 0.59457(14) 0.7714(4) 0.3030(3) 0.0406(16) Uani 0.501(5) 1 d D U P A 1
H47A H 0.620173 0.786211 0.306384 0.061 Uiso 0.501(5) 1 calc R . P A 1
H47B H 0.590417 0.718392 0.330812 0.061 Uiso 0.501(5) 1 calc R . P A 1
H47C H 0.587538 0.764666 0.248216 0.061 Uiso 0.501(5) 1 calc R . P A 1
C48 C 0.57733(17) 0.9224(3) 0.2921(3) 0.0465(17) Uani 0.501(5) 1 d D U P A 1
H48A H 0.602570 0.940096 0.296508 0.070 Uiso 0.501(5) 1 calc R . P A 1
H48B H 0.571486 0.910447 0.237446 0.070 Uiso 0.501(5) 1 calc R . P A 1
H48C H 0.561691 0.967608 0.311044 0.070 Uiso 0.501(5) 1 calc R . P A 1
C49 C 0.53224(13) 0.8163(5) 0.3334(4) 0.053(2) Uani 0.501(5) 1 d D U P A 1
H49A H 0.528327 0.765367 0.364519 0.080 Uiso 0.501(5) 1 calc R . P A 1
H49B H 0.516669 0.861625 0.352303 0.080 Uiso 0.501(5) 1 calc R . P A 1
H49C H 0.526464 0.804463 0.278705 0.080 Uiso 0.501(5) 1 calc R . P A 1
C50 C 0.54105(13) 0.9083(4) 0.3246(3) 0.0403(16) Uani 0.499(5) 1 d D U P A 2
H50A H 0.522240 0.902099 0.363893 0.060 Uiso 0.499(5) 1 calc R . P A 2
H50B H 0.551004 0.965432 0.327059 0.060 Uiso 0.499(5) 1 calc R . P A 2
H50C H 0.530678 0.898284 0.272769 0.060 Uiso 0.499(5) 1 calc R . P A 2
C51 C 0.55517(19) 0.7547(4) 0.3356(4) 0.057(2) Uani 0.499(5) 1 d D U P A 2
H51A H 0.536762 0.748214 0.375691 0.086 Uiso 0.499(5) 1 calc R . P A 2
H51B H 0.544144 0.746552 0.284067 0.086 Uiso 0.499(5) 1 calc R . P A 2
H51C H 0.574152 0.712539 0.343705 0.086 Uiso 0.499(5) 1 calc R . P A 2
C52 C 0.59995(14) 0.8544(5) 0.2792(3) 0.051(2) Uani 0.499(5) 1 d D U P A 2
H52A H 0.589299 0.844371 0.227680 0.077 Uiso 0.499(5) 1 calc R . P A 2
H52B H 0.609467 0.912022 0.281706 0.077 Uiso 0.499(5) 1 calc R . P A 2
H52C H 0.619567 0.814200 0.288472 0.077 Uiso 0.499(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.095(2) . ?
Co1 N3 2.1176(19) . ?
Co1 N4 2.092(2) . ?
Co1 N6 1.964(2) . ?
Co1 N7 2.004(2) . ?
S1 C53 1.614(3) . ?
S2 C54 1.630(3) . ?
N1 C1 1.387(3) . ?
N1 C7 1.337(3) . ?
N2 C6 1.391(3) . ?
N2 C7 1.356(3) . ?
N2 C20 1.460(3) . ?
N3 C8 1.340(3) . ?
N3 C12 1.330(3) . ?
N4 C13 1.326(3) . ?
N4 C19 1.391(3) . ?
N5 C13 1.363(3) . ?
N5 C14 1.397(3) . ?
N5 C35 1.469(3) . ?
N6 C53 1.161(3) . ?
N7 C54 1.161(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(3) . ?
C7 C8 1.472(3) . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C12 C13 1.481(3) . ?
C14 C15 1.391(3) . ?
C14 C19 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.423(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.511(3) . ?
C21 C22 1.397(3) . ?
C21 C26 1.376(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 C24 1.395(3) . ?
C23 C27 1.538(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 C26 1.404(3) . ?
C25 C31 1.527(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.522(4) . ?
C27 C29 1.538(4) . ?
C27 C30 1.534(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.534(4) . ?
C31 C33 1.534(4) . ?
C31 C34 1.531(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.517(3) . ?
C36 C37 1.390(3) . ?
C36 C41 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(3) . ?
C38 C39 1.396(4) . ?
C38 C42 1.528(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 C41 1.399(3) . ?
C40 C46 1.529(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.536(4) . ?
C42 C44 1.532(4) . ?
C42 C45 1.529(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.569(5) . ?
C46 C48 1.524(5) . ?
C46 C49 1.523(5) . ?
C46 C50 1.553(5) . ?
C46 C51 1.533(5) . ?
C46 C52 1.509(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 74.95(7) . . ?
N4 Co1 N1 142.80(8) . . ?
N4 Co1 N3 74.73(7) . . ?
N6 Co1 N1 100.55(8) . . ?
N6 Co1 N3 160.76(8) . . ?
N6 Co1 N4 100.97(8) . . ?
N6 Co1 N7 109.86(9) . . ?
N7 Co1 N1 97.93(8) . . ?
N7 Co1 N3 89.36(8) . . ?
N7 Co1 N4 102.76(8) . . ?
C1 N1 Co1 137.84(16) . . ?
C7 N1 Co1 114.00(15) . . ?
C7 N1 C1 105.56(19) . . ?
C6 N2 C20 123.62(19) . . ?
C7 N2 C6 106.26(19) . . ?
C7 N2 C20 129.8(2) . . ?
C8 N3 Co1 118.35(15) . . ?
C12 N3 Co1 119.78(15) . . ?
C12 N3 C8 121.35(19) . . ?
C13 N4 Co1 115.85(15) . . ?
C13 N4 C19 105.75(19) . . ?
C19 N4 Co1 136.67(16) . . ?
C13 N5 C14 106.53(19) . . ?
C13 N5 C35 128.62(19) . . ?
C14 N5 C35 124.84(19) . . ?
C53 N6 Co1 176.9(2) . . ?
C54 N7 Co1 171.67(19) . . ?
N1 C1 C2 130.4(2) . . ?
N1 C1 C6 109.0(2) . . ?
C6 C1 C2 120.6(2) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 116.9(2) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.9(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 116.0(2) . . ?
C6 C5 H5 122.0 . . ?
N2 C6 C5 130.6(2) . . ?
C1 C6 N2 106.7(2) . . ?
C1 C6 C5 122.7(2) . . ?
N1 C7 N2 112.5(2) . . ?
N1 C7 C8 118.6(2) . . ?
N2 C7 C8 128.9(2) . . ?
N3 C8 C7 109.63(19) . . ?
N3 C8 C9 120.9(2) . . ?
C9 C8 C7 129.4(2) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.8(2) . . ?
C12 C11 H11 121.1 . . ?
N3 C12 C11 121.0(2) . . ?
N3 C12 C13 109.64(19) . . ?
C11 C12 C13 129.3(2) . . ?
N4 C13 N5 112.5(2) . . ?
N4 C13 C12 118.1(2) . . ?
N5 C13 C12 129.4(2) . . ?
C15 C14 N5 131.8(2) . . ?
C15 C14 C19 122.4(2) . . ?
C19 C14 N5 105.9(2) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 H15 121.5 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 121.7 . . ?
C17 C18 C19 116.5(2) . . ?
C19 C18 H18 121.7 . . ?
N4 C19 C14 109.3(2) . . ?
N4 C19 C18 129.6(2) . . ?
C14 C19 C18 121.1(2) . . ?
N2 C20 H20A 108.5 . . ?
N2 C20 H20B 108.5 . . ?
N2 C20 C21 114.89(19) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C22 C21 C20 116.4(2) . . ?
C26 C21 C20 123.5(2) . . ?
C26 C21 C22 120.0(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 118.0(2) . . ?
C22 C23 C27 122.0(2) . . ?
C24 C23 C27 119.9(2) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(2) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 117.3(2) . . ?
C24 C25 C31 123.2(2) . . ?
C26 C25 C31 119.5(2) . . ?
C21 C26 C25 121.1(2) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C23 C27 C29 109.0(2) . . ?
C28 C27 C23 111.99(19) . . ?
C28 C27 C29 108.5(2) . . ?
C28 C27 C30 108.1(2) . . ?
C30 C27 C23 109.4(2) . . ?
C30 C27 C29 109.9(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C32 108.0(2) . . ?
C25 C31 C33 110.1(2) . . ?
C25 C31 C34 112.5(2) . . ?
C33 C31 C32 109.5(2) . . ?
C34 C31 C32 107.9(2) . . ?
C34 C31 C33 108.7(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 108.8 . . ?
N5 C35 H35B 108.8 . . ?
N5 C35 C36 113.68(19) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C37 C36 C35 117.7(2) . . ?
C41 C36 C35 121.5(2) . . ?
C41 C36 C37 120.9(2) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C42 122.2(2) . . ?
C39 C38 C37 117.6(2) . . ?
C39 C38 C42 120.3(2) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 C38 123.2(2) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C41 117.6(2) . . ?
C39 C40 C46 121.7(2) . . ?
C41 C40 C46 120.7(2) . . ?
C36 C41 C40 120.4(2) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C38 C42 C43 110.3(2) . . ?
C38 C42 C44 112.6(2) . . ?
C38 C42 C45 108.5(2) . . ?
C44 C42 C43 107.2(2) . . ?
C45 C42 C43 109.4(2) . . ?
C45 C42 C44 108.8(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 C47 108.5(3) . . ?
C40 C46 C50 107.5(3) . . ?
C40 C46 C51 108.3(3) . . ?
C48 C46 C40 110.2(3) . . ?
C48 C46 C47 107.0(4) . . ?
C49 C46 C40 115.0(3) . . ?
C49 C46 C47 106.7(4) . . ?
C49 C46 C48 109.1(4) . . ?
C51 C46 C50 108.2(4) . . ?
C52 C46 C40 114.3(3) . . ?
C52 C46 C50 108.1(4) . . ?
C52 C46 C51 110.3(4) . . ?
N6 C53 S1 179.5(3) . . ?
N7 C54 S2 177.4(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.580 567.2 98.1 ?
2 0.500 0.500 0.075 567.2 98.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1888984'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H57 Br2 Co N5'
_chemical_formula_sum            'C49 H57 Br2 Co N5'
_chemical_formula_weight         934.74
_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 0.0181 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'
Br Br -0.6763 1.2805 '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'

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

_cell_length_a                   17.9513(4)
_cell_length_b                   8.8923(2)
_cell_length_c                   30.3407(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.413(2)
_cell_angle_gamma                90
_cell_volume                     4802.75(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40285
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.89
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    5.023
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58225
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.409
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5142
_reflns_number_total             9211
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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         0.666
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      0.854
_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)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C28A \\sim C27-C28B \\sim C27-C29A \\sim C27-C29B \\sim C27-C30A \\sim
C27-C30B
 with sigma of 0.02
 C31-C32A \\sim C31-C33A \\sim C31-C34A \\sim C31-C32B \\sim C31-C33B \\sim
C31-C34B
 with sigma of 0.02
 C42-C43A \\sim C42-C44A \\sim C42-C45A \\sim C42-C43B \\sim C42-C44B \\sim
C42-C45B
 with sigma of 0.02
 C46-C47A \\sim C46-C48A \\sim C46-C49A \\sim C46-C47B \\sim C46-C48B \\sim
C46-C49B
 with sigma of 0.02
 C28A-C29A \\sim C28A-C30A \\sim C29A-C30A \\sim C28B-C29B \\sim C28B-C30B
\\sim C29B-C30B
 with sigma of 0.02
 C32A-C33A \\sim C32A-C34A \\sim C33A-C34A \\sim C32B-C33B \\sim C32B-C34B
\\sim C33B-C34B
 with sigma of 0.02
 C43A-C44A \\sim C43A-C45A \\sim C44A-C45A \\sim C43B-C44B \\sim C43B-C45B
\\sim C44B-C45B
 with sigma of 0.02
 C47A-C48A \\sim C47A-C49A \\sim C48A-C49A \\sim C47B-C48B \\sim C47B-C49B
\\sim C48B-C49B
 with sigma of 0.02
 C23-C28A \\sim C23-C29A \\sim C23-C30A \\sim C23-C28B \\sim C23-C29B \\sim
C23-C30B
 with sigma of 0.02
 C25-C32A \\sim C25-C33A \\sim C25-C34A \\sim C25-C32B \\sim C25-C33B \\sim
C25-C34B
 with sigma of 0.02
 C38-C43A \\sim C38-C44A \\sim C38-C45A \\sim C38-C43B \\sim C38-C44B \\sim
C38-C45B
 with sigma of 0.02
 C40-C47A \\sim C40-C48A \\sim C40-C49A \\sim C40-C47B \\sim C40-C48B \\sim
C40-C49B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(C43A) = Uanis(C43B)
Uanis(C44A) = Uanis(C44B)
Uanis(C45A) = Uanis(C45B)
Uanis(C47A) = Uanis(C47B)
Uanis(C48A) = Uanis(C48B)
Uanis(C49A) = Uanis(C49B)
4. Rigid body (RIGU) restrains
 C28A, C29A, C30A, C28B, C29B, C30B, C32A, C33A, C34A, C32B, C33B, C34B, C43A,
 C44A, C45A, C43B, C44B, C45B, C47A, C48A, C49A, C47B, C48B, C49B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44B)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(3)
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(3)
 Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48B)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=Sof(C49B)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(4)
 Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48A)=Sof(H48A)=Sof(H48B)=
 Sof(H48C)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C35(H35A,H35B)
6.b Me refined with riding coordinates:
 C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C28B(H28D,
 H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C32A(H32A,H32B,H32C),
 C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C32B(H32D,H32E,H32F), C33B(H33D,
 H33E,H33F), C34B(H34D,H34E,H34F), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C),
 C45A(H45A,H45B,H45C), C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F), C45B(H45D,
 H45E,H45F), C47A(H47A,H47B,H47C), C48A(H48A,H48B,H48C), C49A(H49A,H49B,H49C),
 C47B(H47D,H47E,H47F), C48B(H48D,H48E,H48F), C49B(H49D,H49E,H49F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C24(H24), C26(H26), C37(H37), C39(H39),
  C41(H41)
;
_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
Br1 Br 0.53335(2) 0.83219(5) 0.38477(2) 0.03001(11) Uani 1 1 d . . . . .
Br2 Br 0.28946(3) 0.86419(6) 0.37917(2) 0.05544(17) Uani 1 1 d . . . . .
Co1 Co 0.40445(4) 0.73155(6) 0.37263(2) 0.02223(15) Uani 1 1 d . . . . .
N1 N 0.40711(16) 0.6275(3) 0.43480(9) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.39285(17) 0.4226(3) 0.47571(9) 0.0222(7) Uani 1 1 d . . . . .
N3 N 0.38301(17) 0.5054(3) 0.35738(9) 0.0233(7) Uani 1 1 d . . . . .
N4 N 0.39904(17) 0.7244(3) 0.30299(9) 0.0218(7) Uani 1 1 d . . . . .
N5 N 0.37909(18) 0.5919(4) 0.24035(9) 0.0253(7) Uani 1 1 d . . . . .
C1 C 0.41867(19) 0.6676(4) 0.47857(10) 0.0212(8) Uani 1 1 d . . . . .
C2 C 0.4357(2) 0.8067(4) 0.49805(12) 0.0252(9) Uani 1 1 d . . . . .
H2 H 0.439909 0.893723 0.480374 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4463(2) 0.8148(5) 0.54357(12) 0.0300(9) Uani 1 1 d . . . . .
H3 H 0.458514 0.908482 0.557727 0.036 Uiso 1 1 calc R . . . .
C4 C 0.4392(2) 0.6862(5) 0.56937(12) 0.0324(10) Uani 1 1 d . . . . .
H4 H 0.447434 0.695130 0.600822 0.039 Uiso 1 1 calc R . . . .
C5 C 0.4208(2) 0.5474(5) 0.55098(12) 0.0262(9) Uani 1 1 d . . . . .
H5 H 0.415413 0.461069 0.568765 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4105(2) 0.5412(4) 0.50497(12) 0.0222(8) Uani 1 1 d . . . . .
C7 C 0.3916(2) 0.4810(4) 0.43388(11) 0.0213(8) Uani 1 1 d . . . . .
C8 C 0.3741(2) 0.4077(4) 0.39039(11) 0.0226(8) Uani 1 1 d . . . . .
C9 C 0.3495(2) 0.2612(4) 0.38065(12) 0.0275(9) Uani 1 1 d . . . . .
H9 H 0.343730 0.191414 0.403665 0.033 Uiso 1 1 calc R . . . .
C10 C 0.3338(2) 0.2209(4) 0.33641(12) 0.0303(9) Uani 1 1 d . . . . .
H10 H 0.316631 0.121861 0.329131 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3424(2) 0.3201(4) 0.30261(12) 0.0302(9) Uani 1 1 d . . . . .
H11 H 0.331269 0.291368 0.272317 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3681(2) 0.4642(4) 0.31446(11) 0.0218(8) Uani 1 1 d . . . . .
C13 C 0.3813(2) 0.5919(4) 0.28507(11) 0.0219(8) Uani 1 1 d . . . . .
C14 C 0.3968(2) 0.7374(4) 0.22799(11) 0.0218(8) Uani 1 1 d . . . . .
C15 C 0.4039(2) 0.8000(4) 0.18707(11) 0.0286(9) Uani 1 1 d . . . . .
H15 H 0.394988 0.743977 0.160247 0.034 Uiso 1 1 calc R . . . .
C16 C 0.4251(2) 0.9499(5) 0.18777(13) 0.0335(10) Uani 1 1 d . . . . .
H16 H 0.430141 0.998944 0.160492 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4390(2) 1.0308(5) 0.22717(12) 0.0305(9) Uani 1 1 d . . . . .
H17 H 0.453956 1.133046 0.225874 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4321(2) 0.9689(4) 0.26788(12) 0.0247(9) Uani 1 1 d . . . . .
H18 H 0.442118 1.025182 0.294598 0.030 Uiso 1 1 calc R . . . .
C19 C 0.4095(2) 0.8188(4) 0.26786(11) 0.0227(8) Uani 1 1 d . . . . .
C20 C 0.3781(2) 0.2682(4) 0.48932(12) 0.0270(9) Uani 1 1 d . . . . .
H20A H 0.401551 0.253361 0.520371 0.032 Uiso 1 1 calc R . . . .
H20B H 0.402204 0.197437 0.470347 0.032 Uiso 1 1 calc R . . . .
C21 C 0.2959(2) 0.2307(4) 0.48629(12) 0.0247(9) Uani 1 1 d . . . . .
C22 C 0.2402(2) 0.3118(5) 0.46185(11) 0.0284(9) Uani 1 1 d . . . . .
H22 H 0.252867 0.402885 0.448201 0.034 Uiso 1 1 calc R . . . .
C23 C 0.1665(2) 0.2651(5) 0.45652(14) 0.0367(10) Uani 1 1 d D . . . .
C24 C 0.1504(3) 0.1325(6) 0.47863(18) 0.0556(14) Uani 1 1 d . . . . .
H24 H 0.100016 0.097177 0.475091 0.067 Uiso 1 1 calc R . . . .
C25 C 0.2048(3) 0.0501(5) 0.5056(2) 0.0603(15) Uani 1 1 d D . . . .
C26 C 0.2778(2) 0.0998(5) 0.50777(16) 0.0451(12) Uani 1 1 d . . . . .
H26 H 0.316818 0.043397 0.524332 0.054 Uiso 1 1 calc R . . . .
C27 C 0.1041(2) 0.3520(6) 0.42839(14) 0.0499(12) Uani 1 1 d D . . . .
C28A C 0.103(3) 0.515(2) 0.4438(15) 0.073(2) Uani 0.066(6) 1 d D U P A 1
H28A H 0.062871 0.569555 0.425558 0.109 Uiso 0.066(6) 1 calc R . P A 1
H28B H 0.094222 0.518125 0.475031 0.109 Uiso 0.066(6) 1 calc R . P A 1
H28C H 0.151508 0.562299 0.440872 0.109 Uiso 0.066(6) 1 calc R . P A 1
C29A C 0.117(2) 0.348(6) 0.3795(5) 0.0631(17) Uani 0.066(6) 1 d D U P A 1
H29A H 0.117912 0.243118 0.369468 0.095 Uiso 0.066(6) 1 calc R . P A 1
H29B H 0.076696 0.402190 0.361445 0.095 Uiso 0.066(6) 1 calc R . P A 1
H29C H 0.165470 0.395450 0.376307 0.095 Uiso 0.066(6) 1 calc R . P A 1
C30A C 0.0277(9) 0.280(5) 0.4326(18) 0.096(3) Uani 0.066(6) 1 d D U P A 1
H30A H 0.027821 0.175261 0.422676 0.144 Uiso 0.066(6) 1 calc R . P A 1
H30B H 0.018215 0.283822 0.463632 0.144 Uiso 0.066(6) 1 calc R . P A 1
H30C H -0.011899 0.335559 0.414004 0.144 Uiso 0.066(6) 1 calc R . P A 1
C28B C 0.0528(3) 0.4246(8) 0.45921(19) 0.073(2) Uani 0.934(6) 1 d D U P A 2
H28D H 0.082360 0.492730 0.479991 0.109 Uiso 0.934(6) 1 calc R . P A 2
H28E H 0.012887 0.481420 0.441376 0.109 Uiso 0.934(6) 1 calc R . P A 2
H28F H 0.030324 0.345974 0.475897 0.109 Uiso 0.934(6) 1 calc R . P A 2
C29B C 0.1358(3) 0.4769(7) 0.40138(17) 0.0631(17) Uani 0.934(6) 1 d D U P A 2
H29D H 0.164976 0.547347 0.421627 0.095 Uiso 0.934(6) 1 calc R . P A 2
H29E H 0.168429 0.432561 0.381317 0.095 Uiso 0.934(6) 1 calc R . P A 2
H29F H 0.094387 0.530644 0.383945 0.095 Uiso 0.934(6) 1 calc R . P A 2
C30B C 0.0594(4) 0.2456(9) 0.3958(2) 0.096(3) Uani 0.934(6) 1 d D U P A 2
H30D H 0.019458 0.301591 0.377747 0.144 Uiso 0.934(6) 1 calc R . P A 2
H30E H 0.092893 0.200602 0.376301 0.144 Uiso 0.934(6) 1 calc R . P A 2
H30F H 0.037185 0.165995 0.412185 0.144 Uiso 0.934(6) 1 calc R . P A 2
C31 C 0.1868(3) -0.0974(6) 0.5299(2) 0.094(3) Uani 1 1 d D . . . .
C32A C 0.2230(3) -0.2292(5) 0.50264(19) 0.0485(16) Uani 0.851(8) 1 d D U P B 1
H32A H 0.277428 -0.214692 0.504758 0.073 Uiso 0.851(8) 1 calc R . P B 1
H32B H 0.212401 -0.327160 0.515285 0.073 Uiso 0.851(8) 1 calc R . P B 1
H32C H 0.200959 -0.225672 0.471373 0.073 Uiso 0.851(8) 1 calc R . P B 1
C33A C 0.1035(4) -0.1284(9) 0.5249(3) 0.103(3) Uani 0.851(8) 1 d D U P B 1
H33A H 0.083291 -0.126371 0.493293 0.155 Uiso 0.851(8) 1 calc R . P B 1
H33B H 0.094720 -0.227706 0.537236 0.155 Uiso 0.851(8) 1 calc R . P B 1
H33C H 0.078524 -0.051442 0.540805 0.155 Uiso 0.851(8) 1 calc R . P B 1
C34A C 0.2267(5) -0.0971(7) 0.57838(19) 0.076(2) Uani 0.851(8) 1 d D U P B 1
H34A H 0.280328 -0.076040 0.578373 0.115 Uiso 0.851(8) 1 calc R . P B 1
H34B H 0.204460 -0.019371 0.595492 0.115 Uiso 0.851(8) 1 calc R . P B 1
H34C H 0.220657 -0.195634 0.591924 0.115 Uiso 0.851(8) 1 calc R . P B 1
C32B C 0.1664(18) -0.2276(18) 0.5007(7) 0.0485(16) Uani 0.149(8) 1 d D U P B 2
H32D H 0.156208 -0.314616 0.518864 0.073 Uiso 0.149(8) 1 calc R . P B 2
H32E H 0.121492 -0.203607 0.480038 0.073 Uiso 0.149(8) 1 calc R . P B 2
H32F H 0.208063 -0.251244 0.483944 0.073 Uiso 0.149(8) 1 calc R . P B 2
C33B C 0.1186(15) -0.052(3) 0.5574(11) 0.103(3) Uani 0.149(8) 1 d D U P B 2
H33D H 0.133438 0.034466 0.576479 0.155 Uiso 0.149(8) 1 calc R . P B 2
H33E H 0.074120 -0.026221 0.536532 0.155 Uiso 0.149(8) 1 calc R . P B 2
H33F H 0.106891 -0.137418 0.575780 0.155 Uiso 0.149(8) 1 calc R . P B 2
C34B C 0.2542(13) -0.130(3) 0.5676(8) 0.076(2) Uani 0.149(8) 1 d D U P B 2
H34D H 0.264994 -0.039585 0.585790 0.115 Uiso 0.149(8) 1 calc R . P B 2
H34E H 0.240508 -0.212536 0.586444 0.115 Uiso 0.149(8) 1 calc R . P B 2
H34F H 0.298853 -0.158261 0.554057 0.115 Uiso 0.149(8) 1 calc R . P B 2
C35 C 0.3675(2) 0.4656(4) 0.20881(12) 0.0272(9) Uani 1 1 d . . . . .
H35A H 0.396111 0.377789 0.221917 0.033 Uiso 1 1 calc R . . . .
H35B H 0.388512 0.493583 0.181345 0.033 Uiso 1 1 calc R . . . .
C36 C 0.2871(2) 0.4197(4) 0.19649(11) 0.0249(9) Uani 1 1 d . . . . .
C37 C 0.2275(2) 0.4875(5) 0.21278(12) 0.0279(9) Uani 1 1 d . . . . .
H37 H 0.236510 0.570946 0.232274 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1538(2) 0.4362(5) 0.20126(13) 0.0349(10) Uani 1 1 d D . . . .
C39 C 0.1432(2) 0.3160(5) 0.17236(14) 0.0419(11) Uani 1 1 d . . . . .
H39 H 0.093814 0.277942 0.164675 0.050 Uiso 1 1 calc R . . . .
C40 C 0.2022(2) 0.2482(5) 0.15399(14) 0.0407(11) Uani 1 1 d D . . . .
C41 C 0.2738(2) 0.2985(5) 0.16694(13) 0.0341(10) Uani 1 1 d . . . . .
H41 H 0.314830 0.250855 0.155779 0.041 Uiso 1 1 calc R . . . .
C42 C 0.0890(2) 0.5125(5) 0.22076(15) 0.0452(12) Uani 1 1 d D . . . .
C43A C 0.0881(3) 0.6806(6) 0.21021(18) 0.0615(16) Uani 0.952(6) 1 d D U P C 1
H43A H 0.082526 0.694877 0.177920 0.092 Uiso 0.952(6) 1 calc R . P C 1
H43B H 0.045917 0.728343 0.222290 0.092 Uiso 0.952(6) 1 calc R . P C 1
H43C H 0.135324 0.726310 0.223635 0.092 Uiso 0.952(6) 1 calc R . P C 1
C44A C 0.0976(3) 0.4881(7) 0.27036(16) 0.0664(18) Uani 0.952(6) 1 d D U P C 1
H44A H 0.098109 0.379955 0.276660 0.100 Uiso 0.952(6) 1 calc R . P C 1
H44B H 0.144845 0.533157 0.283986 0.100 Uiso 0.952(6) 1 calc R . P C 1
H44C H 0.055438 0.535190 0.282641 0.100 Uiso 0.952(6) 1 calc R . P C 1
C45A C 0.0123(3) 0.4510(7) 0.20097(19) 0.0644(17) Uani 0.952(6) 1 d D U P C 1
H45A H 0.005488 0.465730 0.168688 0.097 Uiso 0.952(6) 1 calc R . P C 1
H45B H 0.009606 0.343398 0.207613 0.097 Uiso 0.952(6) 1 calc R . P C 1
H45C H -0.027430 0.504388 0.213932 0.097 Uiso 0.952(6) 1 calc R . P C 1
C43B C 0.1195(18) 0.639(6) 0.252(2) 0.0615(16) Uani 0.048(6) 1 d D U P C 2
H43D H 0.156170 0.598161 0.276012 0.092 Uiso 0.048(6) 1 calc R . P C 2
H43E H 0.143739 0.715706 0.235794 0.092 Uiso 0.048(6) 1 calc R . P C 2
H43F H 0.077905 0.685391 0.265571 0.092 Uiso 0.048(6) 1 calc R . P C 2
C44B C 0.049(3) 0.401(4) 0.248(2) 0.0664(18) Uani 0.048(6) 1 d D U P C 2
H44D H 0.085787 0.357619 0.271340 0.100 Uiso 0.048(6) 1 calc R . P C 2
H44E H 0.009883 0.453057 0.261495 0.100 Uiso 0.048(6) 1 calc R . P C 2
H44F H 0.026889 0.320630 0.228498 0.100 Uiso 0.048(6) 1 calc R . P C 2
C45B C 0.033(2) 0.579(7) 0.1848(9) 0.0644(17) Uani 0.048(6) 1 d D U P C 2
H45D H 0.058048 0.650903 0.167211 0.097 Uiso 0.048(6) 1 calc R . P C 2
H45E H 0.010225 0.498632 0.165342 0.097 Uiso 0.048(6) 1 calc R . P C 2
H45F H -0.006781 0.631059 0.198339 0.097 Uiso 0.048(6) 1 calc R . P C 2
C46 C 0.1859(3) 0.1154(6) 0.12099(17) 0.0658(16) Uani 1 1 d D . . . .
C47A C 0.228(4) 0.129(6) 0.0819(14) 0.0506(17) Uani 0.067(11) 1 d D U P D 1
H47A H 0.281843 0.137767 0.092139 0.076 Uiso 0.067(11) 1 calc R . P D 1
H47B H 0.218774 0.039966 0.063009 0.076 Uiso 0.067(11) 1 calc R . P D 1
H47C H 0.210922 0.219069 0.064750 0.076 Uiso 0.067(11) 1 calc R . P D 1
C48A C 0.210(5) -0.030(2) 0.1466(12) 0.109(4) Uani 0.067(11) 1 d D U P D 1
H48A H 0.182865 -0.039869 0.172372 0.164 Uiso 0.067(11) 1 calc R . P D 1
H48B H 0.199371 -0.117292 0.127013 0.164 Uiso 0.067(11) 1 calc R . P D 1
H48C H 0.264439 -0.026413 0.156784 0.164 Uiso 0.067(11) 1 calc R . P D 1
C49A C 0.1019(10) 0.102(7) 0.107(2) 0.095(3) Uani 0.067(11) 1 d D U P D 1
H49A H 0.075878 0.092959 0.133093 0.143 Uiso 0.067(11) 1 calc R . P D 1
H49B H 0.083824 0.191452 0.089801 0.143 Uiso 0.067(11) 1 calc R . P D 1
H49C H 0.091675 0.012349 0.088060 0.143 Uiso 0.067(11) 1 calc R . P D 1
C47B C 0.2541(3) 0.0709(7) 0.10018(19) 0.0506(17) Uani 0.933(11) 1 d D U P D 2
H47D H 0.272330 0.157670 0.084774 0.076 Uiso 0.933(11) 1 calc R . P D 2
H47E H 0.293541 0.036489 0.123350 0.076 Uiso 0.933(11) 1 calc R . P D 2
H47F H 0.240986 -0.010569 0.078828 0.076 Uiso 0.933(11) 1 calc R . P D 2
C48B C 0.1569(6) -0.0144(7) 0.1447(3) 0.109(4) Uani 0.933(11) 1 d D U P D 2
H48D H 0.112481 0.016795 0.158014 0.164 Uiso 0.933(11) 1 calc R . P D 2
H48E H 0.143315 -0.096316 0.123546 0.164 Uiso 0.933(11) 1 calc R . P D 2
H48F H 0.195870 -0.049258 0.168068 0.164 Uiso 0.933(11) 1 calc R . P D 2
C49B C 0.1253(4) 0.1643(10) 0.0817(2) 0.095(3) Uani 0.933(11) 1 d D U P D 2
H49D H 0.144192 0.249808 0.066085 0.143 Uiso 0.933(11) 1 calc R . P D 2
H49E H 0.114612 0.080123 0.061061 0.143 Uiso 0.933(11) 1 calc R . P D 2
H49F H 0.079094 0.193690 0.093562 0.143 Uiso 0.933(11) 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.4638(8) . ?
Br2 Co1 2.4078(8) . ?
Co1 N1 2.096(3) . ?
Co1 N3 2.088(3) . ?
Co1 N4 2.103(3) . ?
N1 C1 1.365(4) . ?
N1 C7 1.332(5) . ?
N2 C6 1.389(5) . ?
N2 C7 1.369(4) . ?
N2 C20 1.467(5) . ?
N3 C8 1.351(5) . ?
N3 C12 1.346(4) . ?
N4 C13 1.319(4) . ?
N4 C19 1.389(4) . ?
N5 C13 1.352(5) . ?
N5 C14 1.395(5) . ?
N5 C35 1.473(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C7 C8 1.469(5) . ?
C8 C9 1.395(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(5) . ?
C12 C13 1.482(5) . ?
C14 C15 1.382(5) . ?
C14 C19 1.403(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.503(5) . ?
C21 C22 1.371(5) . ?
C21 C26 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C23 C24 1.405(7) . ?
C23 C27 1.527(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(7) . ?
C25 C26 1.378(6) . ?
C25 C31 1.559(7) . ?
C26 H26 0.9500 . ?
C27 C28A 1.525(13) . ?
C27 C29A 1.532(13) . ?
C27 C30A 1.534(13) . ?
C27 C28B 1.537(7) . ?
C27 C29B 1.533(7) . ?
C27 C30B 1.521(7) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C32A 1.618(8) . ?
C31 C33A 1.509(8) . ?
C31 C34A 1.551(8) . ?
C31 C32B 1.475(12) . ?
C31 C33B 1.619(12) . ?
C31 C34B 1.581(12) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.500(5) . ?
C36 C37 1.374(5) . ?
C36 C41 1.402(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(6) . ?
C38 C39 1.380(6) . ?
C38 C42 1.530(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(6) . ?
C40 C41 1.370(6) . ?
C40 C46 1.552(7) . ?
C41 H41 0.9500 . ?
C42 C43A 1.528(7) . ?
C42 C44A 1.508(6) . ?
C42 C45A 1.532(6) . ?
C42 C43B 1.535(14) . ?
C42 C44B 1.524(13) . ?
C42 C45B 1.511(13) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46 C47A 1.492(13) . ?
C46 C48A 1.546(14) . ?
C46 C49A 1.520(13) . ?
C46 C47B 1.501(7) . ?
C46 C48B 1.489(7) . ?
C46 C49B 1.568(8) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Co1 Br1 127.47(3) . . ?
N1 Co1 Br1 96.54(8) . . ?
N1 Co1 Br2 93.56(8) . . ?
N1 Co1 N4 152.04(12) . . ?
N3 Co1 Br1 121.71(9) . . ?
N3 Co1 Br2 110.77(9) . . ?
N3 Co1 N1 75.90(11) . . ?
N3 Co1 N4 76.41(11) . . ?
N4 Co1 Br1 94.70(8) . . ?
N4 Co1 Br2 99.71(9) . . ?
C1 N1 Co1 138.0(2) . . ?
C7 N1 Co1 115.6(2) . . ?
C7 N1 C1 106.3(3) . . ?
C6 N2 C20 124.4(3) . . ?
C7 N2 C6 106.2(3) . . ?
C7 N2 C20 129.3(3) . . ?
C8 N3 Co1 119.4(2) . . ?
C12 N3 Co1 119.0(2) . . ?
C12 N3 C8 121.0(3) . . ?
C13 N4 Co1 114.7(2) . . ?
C13 N4 C19 105.8(3) . . ?
C19 N4 Co1 139.4(2) . . ?
C13 N5 C14 107.0(3) . . ?
C13 N5 C35 129.4(3) . . ?
C14 N5 C35 123.4(3) . . ?
N1 C1 C2 130.2(3) . . ?
N1 C1 C6 109.4(3) . . ?
C2 C1 C6 120.4(3) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 115.9(4) . . ?
C6 C5 H5 122.0 . . ?
N2 C6 C1 106.1(3) . . ?
C5 C6 N2 131.6(3) . . ?
C5 C6 C1 122.4(3) . . ?
N1 C7 N2 111.9(3) . . ?
N1 C7 C8 118.2(3) . . ?
N2 C7 C8 129.8(3) . . ?
N3 C8 C7 110.4(3) . . ?
N3 C8 C9 120.5(3) . . ?
C9 C8 C7 129.0(3) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.5(3) . . ?
C12 C11 H11 121.2 . . ?
N3 C12 C11 121.2(3) . . ?
N3 C12 C13 110.3(3) . . ?
C11 C12 C13 128.5(3) . . ?
N4 C13 N5 112.8(3) . . ?
N4 C13 C12 119.0(3) . . ?
N5 C13 C12 128.2(3) . . ?
N5 C14 C19 105.3(3) . . ?
C15 C14 N5 131.8(3) . . ?
C15 C14 C19 122.9(3) . . ?
C14 C15 H15 122.2 . . ?
C14 C15 C16 115.5(3) . . ?
C16 C15 H15 122.2 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.6(4) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 121.8 . . ?
C17 C18 C19 116.3(3) . . ?
C19 C18 H18 121.8 . . ?
N4 C19 C14 109.1(3) . . ?
N4 C19 C18 130.3(3) . . ?
C18 C19 C14 120.6(3) . . ?
N2 C20 H20A 108.8 . . ?
N2 C20 H20B 108.8 . . ?
N2 C20 C21 113.7(3) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C22 C21 C20 123.9(3) . . ?
C22 C21 C26 119.7(4) . . ?
C26 C21 C20 116.3(3) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 116.8(4) . . ?
C22 C23 C27 122.5(4) . . ?
C24 C23 C27 120.7(4) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.2(4) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C31 123.2(4) . . ?
C26 C25 C24 116.7(4) . . ?
C26 C25 C31 120.0(5) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.5(4) . . ?
C25 C26 H26 119.2 . . ?
C23 C27 C29A 109.6(11) . . ?
C23 C27 C30A 110.0(11) . . ?
C23 C27 C28B 109.0(4) . . ?
C23 C27 C29B 111.7(4) . . ?
C28A C27 C23 110.3(11) . . ?
C28A C27 C29A 109.3(11) . . ?
C28A C27 C30A 108.9(11) . . ?
C29A C27 C30A 108.7(11) . . ?
C29B C27 C28B 108.3(5) . . ?
C30B C27 C23 109.6(5) . . ?
C30B C27 C28B 110.5(4) . . ?
C30B C27 C29B 107.7(4) . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C25 C31 C32A 104.3(4) . . ?
C25 C31 C33B 104.6(9) . . ?
C25 C31 C34B 108.2(9) . . ?
C33A C31 C25 111.6(5) . . ?
C33A C31 C32A 105.8(5) . . ?
C33A C31 C34A 115.3(5) . . ?
C34A C31 C25 110.5(5) . . ?
C34A C31 C32A 108.6(4) . . ?
C32B C31 C25 115.3(9) . . ?
C32B C31 C33B 111.0(10) . . ?
C32B C31 C34B 113.4(10) . . ?
C34B C31 C33B 103.4(9) . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31 C34A H34A 109.5 . . ?
C31 C34A H34B 109.5 . . ?
C31 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31 C34B H34D 109.5 . . ?
C31 C34B H34E 109.5 . . ?
C31 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N5 C35 H35A 108.5 . . ?
N5 C35 H35B 108.5 . . ?
N5 C35 C36 114.9(3) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C37 C36 C35 124.0(3) . . ?
C37 C36 C41 119.4(4) . . ?
C41 C36 C35 116.6(3) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C42 120.0(4) . . ?
C39 C38 C37 117.3(4) . . ?
C39 C38 C42 122.7(4) . . ?
C38 C39 H39 118.7 . . ?
C38 C39 C40 122.6(4) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C46 119.9(4) . . ?
C41 C40 C39 118.4(4) . . ?
C41 C40 C46 121.7(4) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.7(4) . . ?
C40 C41 H41 119.7 . . ?
C38 C42 C45A 112.4(4) . . ?
C38 C42 C43B 109.9(11) . . ?
C43A C42 C38 109.9(4) . . ?
C43A C42 C45A 106.4(4) . . ?
C44A C42 C38 109.7(4) . . ?
C44A C42 C43A 110.3(4) . . ?
C44A C42 C45A 108.1(4) . . ?
C44B C42 C38 110.6(11) . . ?
C44B C42 C43B 107.1(11) . . ?
C45B C42 C38 111.4(11) . . ?
C45B C42 C43B 108.4(11) . . ?
C45B C42 C44B 109.3(11) . . ?
C42 C43A H43A 109.5 . . ?
C42 C43A H43B 109.5 . . ?
C42 C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42 C44A H44A 109.5 . . ?
C42 C44A H44B 109.5 . . ?
C42 C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42 C45A H45A 109.5 . . ?
C42 C45A H45B 109.5 . . ?
C42 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C42 C43B H43D 109.5 . . ?
C42 C43B H43E 109.5 . . ?
C42 C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42 C44B H44D 109.5 . . ?
C42 C44B H44E 109.5 . . ?
C42 C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42 C45B H45D 109.5 . . ?
C42 C45B H45E 109.5 . . ?
C42 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C40 C46 C49B 109.5(5) . . ?
C47A C46 C40 112.2(11) . . ?
C47A C46 C48A 109.2(11) . . ?
C47A C46 C49A 111.4(12) . . ?
C48A C46 C40 107.2(11) . . ?
C49A C46 C40 110.0(11) . . ?
C49A C46 C48A 106.5(11) . . ?
C47B C46 C40 112.1(4) . . ?
C47B C46 C49B 106.1(4) . . ?
C48B C46 C40 109.1(4) . . ?
C48B C46 C47B 110.7(5) . . ?
C48B C46 C49B 109.3(5) . . ?
C46 C47A H47A 109.5 . . ?
C46 C47A H47B 109.5 . . ?
C46 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46 C48A H48A 109.5 . . ?
C46 C48A H48B 109.5 . . ?
C46 C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46 C49A H49A 109.5 . . ?
C46 C49A H49B 109.5 . . ?
C46 C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C46 C49B H49D 109.5 . . ?
C46 C49B H49E 109.5 . . ?
C46 C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.150 -0.037 0.315 104.8 3.8 ?
2 -0.150 0.037 0.685 104.8 3.1 ?
3 -0.150 0.463 0.185 104.8 3.1 ?
4 0.150 0.537 0.815 104.8 3.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1954560'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H114 Co N10, 2(C H4 O), 2(Br), H2 O'
_chemical_formula_sum            'C100 H124 Br2 Co N10 O3'
_chemical_formula_weight         1732.83
_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 0.0181 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'
Br Br -0.6763 1.2805 '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                   13.5981(4)
_cell_length_b                   18.2954(5)
_cell_length_c                   21.4975(6)
_cell_angle_alpha                67.463(2)
_cell_angle_beta                 87.059(2)
_cell_angle_gamma                72.737(2)
_cell_volume                     4705.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    90336
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.67
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.362
_exptl_absorpt_coefficient_mu    2.836
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            117780
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.529
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13322
_reflns_number_total             17704
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         17704
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      0.941
_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)+(0.0645P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C95-C96 \\sim C95-C97 \\sim C95-C98 \\sim C95-C96A \\sim C95-C97A \\sim
C95-C98A
 with sigma of 0.02
 C96-C97 \\sim C96-C98 \\sim C97-C98 \\sim C96A-C97A \\sim C96A-C98A \\sim
C97A-C98A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C96) = Uanis(C96A)
Uanis(C97) = Uanis(C97A)
Uanis(C98) = Uanis(C98A)
4. Rigid body (RIGU) restrains
 C96, C97, C98, C96A, C97A, C98A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C96A)=Sof(H96D)=Sof(H96E)=Sof(H96F)=Sof(C97A)=Sof(H97D)=Sof(H97E)=
 Sof(H97F)=Sof(C98A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=1-FVAR(1)
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C54(H54A,H54B), C69(H69A,H69B), C80(H80A,H80B)
6.b Me refined with riding coordinates:
 C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C96A(H96D,H96E,
 H96F), C97A(H97D,H97E,H97F), C98A(H98D,H98E,H98F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C41(H41),
 C43(H43), C45(H45), C56(H56), C58(H58), C60(H60), C71(H71), C73(H73), C75(H75),
  C82(H82), C84(H84), C86(H86)
6.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C100(H10A,H10B,H10C),
 C99(H99A,H99B,H99C)
6.e Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38682(2) 0.52299(2) 0.22481(2) 0.02093(8) Uani 1 1 d . . . . .
N1 N 0.38524(12) 0.41241(10) 0.30883(9) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.28190(13) 0.36016(11) 0.38629(9) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.23497(12) 0.52140(10) 0.22036(9) 0.0219(4) Uani 1 1 d . . . . .
N4 N 0.31149(13) 0.63580(10) 0.14122(9) 0.0232(4) Uani 1 1 d . . . . .
N5 N 0.18726(13) 0.69333(10) 0.05747(9) 0.0244(4) Uani 1 1 d . . . . .
N6 N 0.45085(12) 0.46975(10) 0.15439(9) 0.0222(4) Uani 1 1 d . . . . .
N7 N 0.58052(12) 0.44234(10) 0.09095(8) 0.0201(4) Uani 1 1 d . . . . .
N8 N 0.53731(12) 0.53028(10) 0.21957(9) 0.0204(4) Uani 1 1 d . . . . .
N9 N 0.39912(14) 0.57100(11) 0.29844(10) 0.0280(4) Uani 1 1 d . . . . .
N10 N 0.50859(15) 0.58327(11) 0.36530(9) 0.0288(4) Uani 1 1 d . . . . .
C1 C 0.44395(16) 0.36274(13) 0.36885(11) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.54946(16) 0.34431(14) 0.38481(12) 0.0277(5) Uani 1 1 d . . . . .
H2 H 0.593283 0.366830 0.351989 0.033 Uiso 1 1 calc R . . . .
C3 C 0.58680(18) 0.29237(15) 0.44982(12) 0.0341(5) Uani 1 1 d . . . . .
H3 H 0.658069 0.278534 0.462104 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5221(2) 0.25897(17) 0.49891(13) 0.0385(6) Uani 1 1 d . . . . .
H4 H 0.551202 0.222815 0.543244 0.046 Uiso 1 1 calc R . . . .
C5 C 0.41772(18) 0.27729(15) 0.48439(12) 0.0329(5) Uani 1 1 d . . . . .
H5 H 0.373816 0.255708 0.517620 0.039 Uiso 1 1 calc R . . . .
C6 C 0.38081(16) 0.32920(13) 0.41826(11) 0.0257(5) Uani 1 1 d . . . . .
C7 C 0.28980(15) 0.40879(12) 0.32151(11) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.20650(15) 0.45976(12) 0.26809(11) 0.0228(4) Uani 1 1 d . . . . .
C9 C 0.11172(16) 0.44838(14) 0.26179(13) 0.0318(5) Uani 1 1 d . . . . .
H9 H 0.092669 0.403628 0.294793 0.038 Uiso 1 1 calc R . . . .
C10 C 0.04584(17) 0.50400(15) 0.20612(13) 0.0375(6) Uani 1 1 d . . . . .
H10 H -0.019348 0.497239 0.200585 0.045 Uiso 1 1 calc R . . . .
C11 C 0.07336(17) 0.56951(15) 0.15825(13) 0.0348(5) Uani 1 1 d . . . . .
H11 H 0.027009 0.608955 0.120823 0.042 Uiso 1 1 calc R . . . .
C12 C 0.17067(15) 0.57588(12) 0.16653(11) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.21985(15) 0.63665(12) 0.12070(11) 0.0241(5) Uani 1 1 d . . . . .
C14 C 0.26220(15) 0.73306(12) 0.03523(11) 0.0241(5) Uani 1 1 d . . . . .
C15 C 0.26849(17) 0.79671(13) -0.02525(12) 0.0290(5) Uani 1 1 d . . . . .
H15 H 0.216928 0.819899 -0.061414 0.035 Uiso 1 1 calc R . . . .
C16 C 0.35382(18) 0.82425(13) -0.02975(12) 0.0313(5) Uani 1 1 d . . . . .
H16 H 0.361557 0.867164 -0.070312 0.038 Uiso 1 1 calc R . . . .
C17 C 0.42903(17) 0.79076(13) 0.02368(12) 0.0301(5) Uani 1 1 d . . . . .
H17 H 0.485309 0.812811 0.018941 0.036 Uiso 1 1 calc R . . . .
C18 C 0.42414(16) 0.72676(13) 0.08301(12) 0.0259(5) Uani 1 1 d . . . . .
H18 H 0.476403 0.703604 0.118748 0.031 Uiso 1 1 calc R . . . .
C19 C 0.33892(16) 0.69731(12) 0.08842(11) 0.0237(4) Uani 1 1 d . . . . .
C20 C 0.42319(15) 0.43190(12) 0.11645(11) 0.0223(4) Uani 1 1 d . . . . .
C21 C 0.33348(16) 0.41036(13) 0.11437(12) 0.0284(5) Uani 1 1 d . . . . .
H21 H 0.278261 0.422086 0.141395 0.034 Uiso 1 1 calc R . . . .
C22 C 0.32823(17) 0.37166(14) 0.07186(12) 0.0312(5) Uani 1 1 d . . . . .
H22 H 0.268120 0.356250 0.069455 0.037 Uiso 1 1 calc R . . . .
C23 C 0.40955(17) 0.35418(13) 0.03168(12) 0.0297(5) Uani 1 1 d . . . . .
H23 H 0.402874 0.327465 0.002654 0.036 Uiso 1 1 calc R . . . .
C24 C 0.49870(16) 0.37478(13) 0.03329(11) 0.0265(5) Uani 1 1 d . . . . .
H24 H 0.553858 0.362701 0.006331 0.032 Uiso 1 1 calc R . . . .
C25 C 0.50370(15) 0.41422(12) 0.07650(11) 0.0219(4) Uani 1 1 d . . . . .
C26 C 0.54549(14) 0.47430(12) 0.13855(10) 0.0198(4) Uani 1 1 d . . . . .
C27 C 0.59522(15) 0.51240(12) 0.17168(10) 0.0205(4) Uani 1 1 d . . . . .
C28 C 0.68697(16) 0.53249(13) 0.15776(11) 0.0259(5) Uani 1 1 d . . . . .
H28 H 0.728354 0.519750 0.124150 0.031 Uiso 1 1 calc R . . . .
C29 C 0.71646(16) 0.57157(13) 0.19421(12) 0.0274(5) Uani 1 1 d . . . . .
H29 H 0.777956 0.587177 0.184505 0.033 Uiso 1 1 calc R . . . .
C30 C 0.65821(16) 0.58826(13) 0.24433(11) 0.0264(5) Uani 1 1 d . . . . .
H30 H 0.678836 0.614592 0.269606 0.032 Uiso 1 1 calc R . . . .
C31 C 0.56803(16) 0.56512(12) 0.25657(11) 0.0226(4) Uani 1 1 d . . . . .
C32 C 0.49288(17) 0.57576(13) 0.30650(11) 0.0249(5) Uani 1 1 d . . . . .
C33 C 0.34933(19) 0.57640(14) 0.35522(12) 0.0316(5) Uani 1 1 d . . . . .
C34 C 0.2492(2) 0.57504(15) 0.37262(15) 0.0419(6) Uani 1 1 d . . . . .
H34 H 0.202288 0.571314 0.343497 0.050 Uiso 1 1 calc R . . . .
C35 C 0.2217(2) 0.57936(16) 0.43414(15) 0.0466(7) Uani 1 1 d . . . . .
H35 H 0.154603 0.577844 0.448053 0.056 Uiso 1 1 calc R . . . .
C36 C 0.2906(2) 0.58594(16) 0.47636(14) 0.0487(8) Uani 1 1 d . . . . .
H36 H 0.269007 0.588086 0.518519 0.058 Uiso 1 1 calc R . . . .
C37 C 0.3891(2) 0.58943(15) 0.45923(13) 0.0413(6) Uani 1 1 d . . . . .
H37 H 0.434975 0.595004 0.487819 0.050 Uiso 1 1 calc R . . . .
C38 C 0.41674(19) 0.58425(13) 0.39722(12) 0.0318(5) Uani 1 1 d . . . . .
C39 C 0.18849(16) 0.34899(13) 0.42093(12) 0.0266(5) Uani 1 1 d . . . . .
H39A H 0.128351 0.395819 0.394858 0.032 Uiso 1 1 calc R . . . .
H39B H 0.194366 0.351071 0.465896 0.032 Uiso 1 1 calc R . . . .
C40 C 0.16849(15) 0.26811(13) 0.43010(11) 0.0232(4) Uani 1 1 d . . . . .
C41 C 0.24189(16) 0.20437(13) 0.41905(11) 0.0262(5) Uani 1 1 d . . . . .
H41 H 0.304587 0.212748 0.400708 0.031 Uiso 1 1 calc R . . . .
C42 C 0.22510(17) 0.12787(13) 0.43450(11) 0.0271(5) Uani 1 1 d . . . . .
C43 C 0.13265(16) 0.11823(13) 0.46098(12) 0.0282(5) Uani 1 1 d . . . . .
H43 H 0.120692 0.066194 0.472252 0.034 Uiso 1 1 calc R . . . .
C44 C 0.05625(16) 0.18168(13) 0.47184(11) 0.0259(5) Uani 1 1 d . . . . .
C45 C 0.07527(16) 0.25734(13) 0.45550(11) 0.0242(4) Uani 1 1 d . . . . .
H45 H 0.024303 0.301941 0.461712 0.029 Uiso 1 1 calc R . . . .
C46 C 0.30817(19) 0.05393(14) 0.42739(13) 0.0358(6) Uani 1 1 d . . . . .
C47 C 0.3956(2) 0.08051(18) 0.38602(18) 0.0564(8) Uani 1 1 d . . . . .
H47A H 0.367001 0.122739 0.341394 0.085 Uiso 1 1 calc GR . . . .
H47B H 0.445184 0.032270 0.380837 0.085 Uiso 1 1 calc GR . . . .
H47C H 0.430574 0.103519 0.409358 0.085 Uiso 1 1 calc GR . . . .
C48 C 0.3518(3) -0.00893(18) 0.49829(16) 0.0603(9) Uani 1 1 d . . . . .
H48A H 0.384170 0.016605 0.520705 0.090 Uiso 1 1 calc GR . . . .
H48B H 0.403424 -0.057521 0.495020 0.090 Uiso 1 1 calc GR . . . .
H48C H 0.295775 -0.026134 0.524560 0.090 Uiso 1 1 calc GR . . . .
C49 C 0.2622(3) 0.0116(2) 0.39259(19) 0.0618(9) Uani 1 1 d . . . . .
H49A H 0.206326 -0.006598 0.418302 0.093 Uiso 1 1 calc GR . . . .
H49B H 0.315985 -0.036590 0.390345 0.093 Uiso 1 1 calc GR . . . .
H49C H 0.234898 0.050801 0.346778 0.093 Uiso 1 1 calc GR . . . .
C50 C -0.04332(16) 0.16519(13) 0.50272(12) 0.0291(5) Uani 1 1 d . . . . .
C51 C -0.11686(17) 0.24142(14) 0.51152(13) 0.0350(6) Uani 1 1 d . . . . .
H51A H -0.177878 0.227823 0.533117 0.052 Uiso 1 1 calc GR . . . .
H51B H -0.138115 0.286865 0.467219 0.052 Uiso 1 1 calc GR . . . .
H51C H -0.081735 0.258457 0.539867 0.052 Uiso 1 1 calc GR . . . .
C52 C -0.09837(19) 0.14027(16) 0.45715(14) 0.0404(6) Uani 1 1 d . . . . .
H52A H -0.053605 0.089021 0.453973 0.061 Uiso 1 1 calc GR . . . .
H52B H -0.113970 0.184621 0.412014 0.061 Uiso 1 1 calc GR . . . .
H52C H -0.162755 0.131224 0.476326 0.061 Uiso 1 1 calc GR . . . .
C53 C -0.01532(18) 0.09411(15) 0.57278(13) 0.0361(6) Uani 1 1 d . . . . .
H53A H 0.031656 0.044387 0.568321 0.054 Uiso 1 1 calc GR . . . .
H53B H -0.078284 0.082229 0.592329 0.054 Uiso 1 1 calc GR . . . .
H53C H 0.018490 0.110444 0.602299 0.054 Uiso 1 1 calc GR . . . .
C54 C 0.08357(15) 0.72590(13) 0.02281(12) 0.0268(5) Uani 1 1 d . . . . .
H54A H 0.055774 0.679248 0.029932 0.032 Uiso 1 1 calc R . . . .
H54B H 0.088416 0.753961 -0.026306 0.032 Uiso 1 1 calc R . . . .
C55 C 0.01007(16) 0.78704(12) 0.04886(11) 0.0253(5) Uani 1 1 d . . . . .
C56 C -0.09552(16) 0.80098(13) 0.04088(12) 0.0270(5) Uani 1 1 d . . . . .
H56 H -0.120321 0.770528 0.021459 0.032 Uiso 1 1 calc R . . . .
C57 C -0.16535(15) 0.85934(13) 0.06116(12) 0.0266(5) Uani 1 1 d . . . . .
C58 C -0.12669(16) 0.90253(13) 0.08972(11) 0.0268(5) Uani 1 1 d . . . . .
H58 H -0.173978 0.942486 0.103471 0.032 Uiso 1 1 calc R . . . .
C59 C -0.02098(16) 0.88954(13) 0.09902(11) 0.0247(5) Uani 1 1 d . . . . .
C60 C 0.04633(15) 0.83056(13) 0.07802(11) 0.0248(5) Uani 1 1 d . . . . .
H60 H 0.118674 0.820055 0.083874 0.030 Uiso 1 1 calc R . . . .
C61 C -0.28183(16) 0.87195(13) 0.05299(13) 0.0308(5) Uani 1 1 d . . . . .
C62 C -0.30585(17) 0.79489(15) 0.10462(14) 0.0376(6) Uani 1 1 d . . . . .
H62A H -0.265741 0.745628 0.096444 0.056 Uiso 1 1 calc GR . . . .
H62B H -0.379674 0.801627 0.099972 0.056 Uiso 1 1 calc GR . . . .
H62C H -0.287438 0.788279 0.150362 0.056 Uiso 1 1 calc GR . . . .
C63 C -0.31072(18) 0.88203(18) -0.01822(14) 0.0442(7) Uani 1 1 d . . . . .
H63A H -0.287346 0.926661 -0.051371 0.066 Uiso 1 1 calc GR . . . .
H63B H -0.385828 0.895881 -0.024656 0.066 Uiso 1 1 calc GR . . . .
H63C H -0.277534 0.830033 -0.024299 0.066 Uiso 1 1 calc GR . . . .
C64 C -0.34713(18) 0.94825(16) 0.06588(18) 0.0513(8) Uani 1 1 d . . . . .
H64A H -0.331728 0.940801 0.112349 0.077 Uiso 1 1 calc GR . . . .
H64B H -0.420532 0.955009 0.059153 0.077 Uiso 1 1 calc GR . . . .
H64C H -0.330867 0.997733 0.034386 0.077 Uiso 1 1 calc GR . . . .
C65 C 0.02285(16) 0.93438(13) 0.13251(12) 0.0288(5) Uani 1 1 d . . . . .
C66 C 0.10462(19) 0.96958(16) 0.09020(14) 0.0377(6) Uani 1 1 d . . . . .
H66A H 0.160417 0.924317 0.085177 0.057 Uiso 1 1 calc GR . . . .
H66B H 0.132698 0.997204 0.112852 0.057 Uiso 1 1 calc GR . . . .
H66C H 0.073018 1.009722 0.045541 0.057 Uiso 1 1 calc GR . . . .
C67 C 0.0718(2) 0.87199(16) 0.20284(13) 0.0412(6) Uani 1 1 d . . . . .
H67A H 0.020004 0.847961 0.229112 0.062 Uiso 1 1 calc GR . . . .
H67B H 0.096889 0.900465 0.226080 0.062 Uiso 1 1 calc GR . . . .
H67C H 0.129631 0.827748 0.198170 0.062 Uiso 1 1 calc GR . . . .
C68 C -0.06066(19) 1.00756(15) 0.13988(14) 0.0385(6) Uani 1 1 d . . . . .
H68A H -0.092442 1.047398 0.095170 0.058 Uiso 1 1 calc GR . . . .
H68B H -0.029406 1.034795 0.161227 0.058 Uiso 1 1 calc GR . . . .
H68C H -0.113515 0.987293 0.167942 0.058 Uiso 1 1 calc GR . . . .
C69 C 0.68680(15) 0.42036(13) 0.07040(11) 0.0232(4) Uani 1 1 d . . . . .
H69A H 0.715273 0.467100 0.061330 0.028 Uiso 1 1 calc R . . . .
H69B H 0.685986 0.410748 0.028161 0.028 Uiso 1 1 calc R . . . .
C70 C 0.75535(15) 0.34316(12) 0.12475(11) 0.0226(4) Uani 1 1 d . . . . .
C71 C 0.71381(15) 0.28435(13) 0.16981(11) 0.0240(4) Uani 1 1 d . . . . .
H71 H 0.641400 0.293432 0.166746 0.029 Uiso 1 1 calc R . . . .
C72 C 0.77547(16) 0.21236(13) 0.21942(11) 0.0248(5) Uani 1 1 d . . . . .
C73 C 0.88112(16) 0.20075(14) 0.22233(12) 0.0294(5) Uani 1 1 d . . . . .
H73 H 0.924511 0.151608 0.255536 0.035 Uiso 1 1 calc R . . . .
C74 C 0.92563(16) 0.25883(15) 0.17810(12) 0.0308(5) Uani 1 1 d . . . . .
C75 C 0.86150(16) 0.33018(14) 0.12939(12) 0.0283(5) Uani 1 1 d . . . . .
H75 H 0.890324 0.370536 0.098917 0.034 Uiso 1 1 calc R . . . .
C76 C 0.72409(17) 0.15089(13) 0.26861(12) 0.0303(5) Uani 1 1 d . . . . .
C77 C 0.8030(2) 0.07522(14) 0.31973(13) 0.0382(6) Uani 1 1 d . . . . .
H77A H 0.850658 0.045074 0.295792 0.057 Uiso 1 1 calc GR . . . .
H77B H 0.766885 0.038594 0.351154 0.057 Uiso 1 1 calc GR . . . .
H77C H 0.841849 0.093590 0.344935 0.057 Uiso 1 1 calc GR . . . .
C78 C 0.6654(2) 0.12098(15) 0.22900(13) 0.0396(6) Uani 1 1 d . . . . .
H78A H 0.611963 0.168523 0.197900 0.059 Uiso 1 1 calc GR . . . .
H78B H 0.633077 0.081312 0.260501 0.059 Uiso 1 1 calc GR . . . .
H78C H 0.713601 0.093968 0.203250 0.059 Uiso 1 1 calc GR . . . .
C79 C 0.6492(2) 0.19476(16) 0.30843(14) 0.0421(6) Uani 1 1 d . . . . .
H79A H 0.687619 0.212866 0.334103 0.063 Uiso 1 1 calc GR . . . .
H79B H 0.615068 0.156247 0.339595 0.063 Uiso 1 1 calc GR . . . .
H79C H 0.597082 0.243103 0.276955 0.063 Uiso 1 1 calc GR . . . .
C80 C 0.59611(19) 0.60051(14) 0.38720(12) 0.0320(5) Uani 1 1 d . . . . .
H80A H 0.660991 0.564633 0.378354 0.038 Uiso 1 1 calc R . . . .
H80B H 0.596077 0.586428 0.436495 0.038 Uiso 1 1 calc R . . . .
C81 C 0.59347(18) 0.69055(13) 0.35157(11) 0.0278(5) Uani 1 1 d . . . . .
C82 C 0.50707(18) 0.75027(14) 0.31288(11) 0.0286(5) Uani 1 1 d . . . . .
H82 H 0.448463 0.734659 0.307277 0.034 Uiso 1 1 calc R . . . .
C83 C 0.50472(18) 0.83386(14) 0.28169(12) 0.0305(5) Uani 1 1 d . . . . .
C84 C 0.58918(19) 0.85467(14) 0.29278(12) 0.0346(5) Uani 1 1 d . . . . .
H84 H 0.587274 0.911312 0.273291 0.042 Uiso 1 1 calc R . . . .
C85 C 0.67841(19) 0.79580(15) 0.33175(12) 0.0343(5) Uani 1 1 d . . . . .
C86 C 0.67994(18) 0.71287(14) 0.35978(12) 0.0314(5) Uani 1 1 d . . . . .
H86 H 0.740398 0.671305 0.384654 0.038 Uiso 1 1 calc R . . . .
C87 C 0.40860(18) 0.89743(15) 0.23674(13) 0.0358(5) Uani 1 1 d . . . . .
C88 C 0.3991(2) 0.87718(17) 0.17504(14) 0.0444(6) Uani 1 1 d . . . . .
H88A H 0.460278 0.880749 0.149322 0.067 Uiso 1 1 calc GR . . . .
H88B H 0.337286 0.916921 0.146412 0.067 Uiso 1 1 calc GR . . . .
H88C H 0.393472 0.820889 0.189822 0.067 Uiso 1 1 calc GR . . . .
C89 C 0.3113(2) 0.89241(19) 0.27623(16) 0.0515(7) Uani 1 1 d . . . . .
H89A H 0.301749 0.837934 0.287122 0.077 Uiso 1 1 calc GR . . . .
H89B H 0.250939 0.935889 0.248592 0.077 Uiso 1 1 calc GR . . . .
H89C H 0.319504 0.900226 0.318077 0.077 Uiso 1 1 calc GR . . . .
C90 C 0.4140(2) 0.98635(16) 0.21263(17) 0.0538(8) Uani 1 1 d . . . . .
H90A H 0.422950 0.999302 0.251803 0.081 Uiso 1 1 calc GR . . . .
H90B H 0.349926 1.024942 0.186092 0.081 Uiso 1 1 calc GR . . . .
H90C H 0.472607 0.991768 0.184573 0.081 Uiso 1 1 calc GR . . . .
C91 C 0.7667(2) 0.82512(16) 0.34434(13) 0.0388(6) Uani 1 1 d . . . . .
C92 C 0.79781(19) 0.88080(16) 0.27694(13) 0.0371(6) Uani 1 1 d . . . . .
H92A H 0.816654 0.850333 0.247099 0.056 Uiso 1 1 calc GR . . . .
H92B H 0.856946 0.896693 0.285520 0.056 Uiso 1 1 calc GR . . . .
H92C H 0.739597 0.930761 0.255370 0.056 Uiso 1 1 calc GR . . . .
C93 C 0.7311(2) 0.87576(17) 0.38890(14) 0.0425(6) Uani 1 1 d . . . . .
H93A H 0.787512 0.894817 0.397042 0.064 Uiso 1 1 calc GR . . . .
H93B H 0.711671 0.840836 0.432094 0.064 Uiso 1 1 calc GR . . . .
H93C H 0.671425 0.923826 0.365879 0.064 Uiso 1 1 calc GR . . . .
C94 C 0.8620(2) 0.75290(17) 0.38040(14) 0.0429(6) Uani 1 1 d . . . . .
H94A H 0.884478 0.718526 0.353781 0.064 Uiso 1 1 calc GR . . . .
H94B H 0.845148 0.719294 0.425043 0.064 Uiso 1 1 calc GR . . . .
H94C H 0.917649 0.774511 0.385550 0.064 Uiso 1 1 calc GR . . . .
C95 C 1.04326(17) 0.24320(17) 0.18502(13) 0.0426(6) Uani 1 1 d D . . . .
C96 C 1.0743(3) 0.3211(3) 0.1386(3) 0.0630(13) Uani 0.717(3) 1 d D U P A 1
H96A H 1.035845 0.368920 0.149192 0.095 Uiso 0.717(3) 1 calc R . P A 1
H96B H 1.148532 0.310677 0.146193 0.095 Uiso 0.717(3) 1 calc R . P A 1
H96C H 1.058105 0.332603 0.091250 0.095 Uiso 0.717(3) 1 calc R . P A 1
C97 C 1.0742(3) 0.2316(3) 0.2581(2) 0.0519(10) Uani 0.717(3) 1 d D U P A 1
H97A H 1.036518 0.281375 0.266307 0.078 Uiso 0.717(3) 1 calc R . P A 1
H97B H 1.056719 0.183450 0.290963 0.078 Uiso 0.717(3) 1 calc R . P A 1
H97C H 1.148568 0.222619 0.262798 0.078 Uiso 0.717(3) 1 calc R . P A 1
C98 C 1.0991(3) 0.1688(3) 0.1713(3) 0.0604(12) Uani 0.717(3) 1 d D U P A 1
H98A H 1.173623 0.159387 0.175802 0.091 Uiso 0.717(3) 1 calc R . P A 1
H98B H 1.081539 0.120398 0.203655 0.091 Uiso 0.717(3) 1 calc R . P A 1
H98C H 1.079052 0.177215 0.125313 0.091 Uiso 0.717(3) 1 calc R . P A 1
C96A C 1.0678(8) 0.3152(6) 0.1842(6) 0.0630(13) Uani 0.283(3) 1 d D U P A 2
H96D H 1.142906 0.302918 0.188722 0.095 Uiso 0.283(3) 1 calc R . P A 2
H96E H 1.040063 0.362032 0.141543 0.095 Uiso 0.283(3) 1 calc R . P A 2
H96F H 1.037059 0.329320 0.221936 0.095 Uiso 0.283(3) 1 calc R . P A 2
C97A C 1.0994(7) 0.1621(6) 0.2449(4) 0.0519(10) Uani 0.283(3) 1 d D U P A 2
H97D H 1.079732 0.115725 0.242644 0.078 Uiso 0.283(3) 1 calc R . P A 2
H97E H 1.174270 0.151114 0.242291 0.078 Uiso 0.283(3) 1 calc R . P A 2
H97F H 1.079808 0.168084 0.287584 0.078 Uiso 0.283(3) 1 calc R . P A 2
C98A C 1.0893(7) 0.2218(7) 0.1208(5) 0.0604(12) Uani 0.283(3) 1 d D U P A 2
H98D H 1.072440 0.172938 0.121620 0.091 Uiso 0.283(3) 1 calc R . P A 2
H98E H 1.058889 0.269148 0.078928 0.091 Uiso 0.283(3) 1 calc R . P A 2
H98F H 1.164468 0.210260 0.123094 0.091 Uiso 0.283(3) 1 calc R . P A 2
O2 O 0.76195(14) 0.39178(12) 0.33860(10) 0.0500(5) Uani 1 1 d . . . . .
H2A H 0.787995 0.418778 0.353360 0.075 Uiso 1 1 calc GR . . . .
C100 C 0.8337(2) 0.35583(17) 0.30094(15) 0.0501(7) Uani 1 1 d . . . . .
H10A H 0.848104 0.399749 0.261360 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.805011 0.321437 0.286158 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.897825 0.321293 0.329106 0.075 Uiso 1 1 calc GR . . . .
O1 O 0.00727(18) 0.63069(16) 0.28159(13) 0.0716(6) Uani 1 1 d . . . . .
H1 H -0.015471 0.600597 0.315743 0.107 Uiso 1 1 calc GR . . . .
C99 C -0.0767(3) 0.6843(2) 0.23157(18) 0.0667(9) Uani 1 1 d . . . . .
H99A H -0.053631 0.727687 0.196501 0.100 Uiso 1 1 calc GR . . . .
H99B H -0.134459 0.710023 0.253010 0.100 Uiso 1 1 calc GR . . . .
H99C H -0.099037 0.651809 0.211164 0.100 Uiso 1 1 calc GR . . . .
Br1 Br -0.13364(2) 0.60164(2) 0.05000(2) 0.03177(7) Uani 1 1 d . . . . .
Br2 Br 0.89220(2) 0.49365(2) 0.37730(2) 0.04865(8) Uani 1 1 d . . . . .
O1W O 0.88549(15) 0.46873(11) -0.02679(10) 0.0391(4) Uani 1 1 d . . . . .
H1WA H 0.943(3) 0.455(2) -0.0319(17) 0.064(11) Uiso 1 1 d . . . . .
H1WB H 0.869(3) 0.505(2) -0.0104(19) 0.079(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.1393(17) . ?
Co1 N3 2.0812(16) . ?
Co1 N4 2.1516(18) . ?
Co1 N6 2.1190(17) . ?
Co1 N8 2.0844(16) . ?
Co1 N9 2.1179(18) . ?
N1 C1 1.380(3) . ?
N1 C7 1.328(3) . ?
N2 C6 1.395(3) . ?
N2 C7 1.354(3) . ?
N2 C39 1.466(3) . ?
N3 C8 1.344(3) . ?
N3 C12 1.342(3) . ?
N4 C13 1.337(3) . ?
N4 C19 1.386(3) . ?
N5 C13 1.352(3) . ?
N5 C14 1.385(3) . ?
N5 C54 1.472(3) . ?
N6 C20 1.380(3) . ?
N6 C26 1.333(3) . ?
N7 C25 1.388(3) . ?
N7 C26 1.364(3) . ?
N7 C69 1.474(2) . ?
N8 C27 1.345(3) . ?
N8 C31 1.340(3) . ?
N9 C32 1.328(3) . ?
N9 C33 1.388(3) . ?
N10 C32 1.357(3) . ?
N10 C38 1.393(3) . ?
N10 C80 1.460(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C7 C8 1.469(3) . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 C13 1.479(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.403(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(3) . ?
C20 C21 1.397(3) . ?
C20 C25 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C26 C27 1.470(3) . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(3) . ?
C31 C32 1.471(3) . ?
C33 C34 1.399(3) . ?
C33 C38 1.392(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(3) . ?
C40 C41 1.382(3) . ?
C40 C45 1.392(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(3) . ?
C42 C43 1.385(3) . ?
C42 C46 1.537(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(3) . ?
C44 C45 1.392(3) . ?
C44 C50 1.537(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.531(4) . ?
C46 C48 1.530(4) . ?
C46 C49 1.526(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.528(3) . ?
C50 C52 1.532(3) . ?
C50 C53 1.539(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.524(3) . ?
C55 C56 1.389(3) . ?
C55 C60 1.385(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(3) . ?
C57 C58 1.389(3) . ?
C57 C61 1.541(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(3) . ?
C59 C60 1.397(3) . ?
C59 C65 1.528(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.537(3) . ?
C61 C63 1.528(4) . ?
C61 C64 1.533(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.533(3) . ?
C65 C67 1.536(3) . ?
C65 C68 1.533(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.515(3) . ?
C70 C71 1.386(3) . ?
C70 C75 1.394(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(3) . ?
C72 C73 1.390(3) . ?
C72 C76 1.533(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.396(3) . ?
C74 C75 1.390(3) . ?
C74 C95 1.544(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.532(3) . ?
C76 C78 1.532(3) . ?
C76 C79 1.538(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.517(3) . ?
C81 C82 1.381(3) . ?
C81 C86 1.394(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.406(3) . ?
C83 C84 1.370(3) . ?
C83 C87 1.536(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.404(3) . ?
C85 C86 1.395(3) . ?
C85 C91 1.526(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.528(4) . ?
C87 C89 1.541(4) . ?
C87 C90 1.530(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.542(4) . ?
C91 C93 1.542(4) . ?
C91 C94 1.526(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.558(5) . ?
C95 C97 1.565(5) . ?
C95 C98 1.480(5) . ?
C95 C96A 1.445(9) . ?
C95 C97A 1.552(8) . ?
C95 C98A 1.622(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
O2 H2A 0.8400 . ?
O2 C100 1.409(3) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C99 1.440(4) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
O1W H1WA 0.76(4) . ?
O1W H1WB 0.84(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N4 152.11(6) . . ?
N3 Co1 N1 76.58(6) . . ?
N3 Co1 N4 75.64(6) . . ?
N3 Co1 N6 100.80(7) . . ?
N3 Co1 N8 174.70(7) . . ?
N3 Co1 N9 106.88(7) . . ?
N6 Co1 N1 99.10(6) . . ?
N6 Co1 N4 88.49(7) . . ?
N8 Co1 N1 107.99(6) . . ?
N8 Co1 N4 99.88(6) . . ?
N8 Co1 N6 76.04(6) . . ?
N8 Co1 N9 76.52(7) . . ?
N9 Co1 N1 85.35(7) . . ?
N9 Co1 N4 100.35(7) . . ?
N9 Co1 N6 152.22(7) . . ?
C1 N1 Co1 135.93(13) . . ?
C7 N1 Co1 111.82(13) . . ?
C7 N1 C1 105.59(17) . . ?
C6 N2 C39 124.47(18) . . ?
C7 N2 C6 106.45(17) . . ?
C7 N2 C39 128.62(18) . . ?
C8 N3 Co1 118.90(14) . . ?
C12 N3 Co1 119.79(13) . . ?
C12 N3 C8 120.90(17) . . ?
C13 N4 Co1 112.74(13) . . ?
C13 N4 C19 105.47(18) . . ?
C19 N4 Co1 138.09(14) . . ?
C13 N5 C14 106.81(17) . . ?
C13 N5 C54 128.98(17) . . ?
C14 N5 C54 122.39(18) . . ?
C20 N6 Co1 139.10(13) . . ?
C26 N6 Co1 114.43(13) . . ?
C26 N6 C20 106.44(17) . . ?
C25 N7 C69 123.39(17) . . ?
C26 N7 C25 106.84(16) . . ?
C26 N7 C69 128.04(17) . . ?
C27 N8 Co1 119.14(13) . . ?
C31 N8 Co1 118.87(13) . . ?
C31 N8 C27 121.11(17) . . ?
C32 N9 Co1 113.40(14) . . ?
C32 N9 C33 105.81(19) . . ?
C33 N9 Co1 137.31(15) . . ?
C32 N10 C38 106.12(19) . . ?
C32 N10 C80 128.06(19) . . ?
C38 N10 C80 125.14(19) . . ?
N1 C1 C2 130.3(2) . . ?
N1 C1 C6 109.40(18) . . ?
C6 C1 C2 120.3(2) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 116.0(2) . . ?
C6 C5 H5 122.0 . . ?
N2 C6 C1 105.65(19) . . ?
C5 C6 N2 131.5(2) . . ?
C5 C6 C1 122.9(2) . . ?
N1 C7 N2 112.91(18) . . ?
N1 C7 C8 118.99(18) . . ?
N2 C7 C8 127.95(18) . . ?
N3 C8 C7 110.56(17) . . ?
N3 C8 C9 121.1(2) . . ?
C9 C8 C7 128.29(19) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.1(2) . . ?
C12 C11 H11 121.0 . . ?
N3 C12 C11 120.87(19) . . ?
N3 C12 C13 110.90(17) . . ?
C11 C12 C13 128.2(2) . . ?
N4 C13 N5 112.64(18) . . ?
N4 C13 C12 118.23(19) . . ?
N5 C13 C12 129.07(19) . . ?
N5 C14 C15 131.6(2) . . ?
N5 C14 C19 106.16(18) . . ?
C15 C14 C19 122.27(19) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 C14 116.3(2) . . ?
C16 C15 H15 121.8 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 121.4 . . ?
C17 C18 C19 117.1(2) . . ?
C19 C18 H18 121.4 . . ?
N4 C19 C14 108.90(18) . . ?
N4 C19 C18 130.7(2) . . ?
C18 C19 C14 120.40(19) . . ?
N6 C20 C21 130.43(19) . . ?
N6 C20 C25 108.90(17) . . ?
C25 C20 C21 120.67(19) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 C20 117.4(2) . . ?
C22 C21 H21 121.3 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 121.8 . . ?
C23 C24 C25 116.5(2) . . ?
C25 C24 H24 121.8 . . ?
N7 C25 C20 106.21(17) . . ?
N7 C25 C24 131.68(19) . . ?
C24 C25 C20 122.11(19) . . ?
N6 C26 N7 111.60(17) . . ?
N6 C26 C27 118.54(17) . . ?
N7 C26 C27 129.85(17) . . ?
N8 C27 C26 110.82(16) . . ?
N8 C27 C28 120.54(19) . . ?
C28 C27 C26 128.60(19) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.2(2) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.23(19) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 121.2 . . ?
C29 C30 C31 117.6(2) . . ?
C31 C30 H30 121.2 . . ?
N8 C31 C30 121.19(19) . . ?
N8 C31 C32 110.33(17) . . ?
C30 C31 C32 128.45(19) . . ?
N9 C32 N10 112.75(19) . . ?
N9 C32 C31 118.86(19) . . ?
N10 C32 C31 128.1(2) . . ?
N9 C33 C34 129.9(2) . . ?
N9 C33 C38 108.8(2) . . ?
C38 C33 C34 121.3(2) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 C33 116.8(3) . . ?
C35 C34 H34 121.6 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(3) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.7(2) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 H37 122.1 . . ?
C36 C37 C38 115.8(3) . . ?
C38 C37 H37 122.1 . . ?
N10 C38 C37 131.3(2) . . ?
C33 C38 N10 106.56(19) . . ?
C33 C38 C37 122.1(2) . . ?
N2 C39 H39A 108.7 . . ?
N2 C39 H39B 108.7 . . ?
N2 C39 C40 114.03(17) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C41 C40 C39 122.30(18) . . ?
C41 C40 C45 120.18(19) . . ?
C45 C40 C39 117.32(18) . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C46 122.0(2) . . ?
C43 C42 C41 117.8(2) . . ?
C43 C42 C46 120.0(2) . . ?
C42 C43 H43 118.6 . . ?
C42 C43 C44 122.8(2) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C50 119.44(19) . . ?
C45 C44 C43 117.86(19) . . ?
C45 C44 C50 122.67(19) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.46(19) . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C42 111.9(2) . . ?
C48 C46 C42 108.1(2) . . ?
C48 C46 C47 109.6(2) . . ?
C49 C46 C42 111.0(2) . . ?
C49 C46 C47 107.7(2) . . ?
C49 C46 C48 108.4(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 C53 108.96(17) . . ?
C51 C50 C44 111.83(18) . . ?
C51 C50 C52 108.96(19) . . ?
C51 C50 C53 108.0(2) . . ?
C52 C50 C44 109.6(2) . . ?
C52 C50 C53 109.37(19) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 H54A 109.3 . . ?
N5 C54 H54B 109.3 . . ?
N5 C54 C55 111.42(18) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C56 C55 C54 118.8(2) . . ?
C60 C55 C54 121.36(18) . . ?
C60 C55 C56 119.80(19) . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(2) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C61 119.2(2) . . ?
C58 C57 C56 118.40(19) . . ?
C58 C57 C61 122.42(19) . . ?
C57 C58 H58 118.7 . . ?
C57 C58 C59 122.61(19) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 C65 123.24(19) . . ?
C60 C59 C58 117.2(2) . . ?
C60 C59 C65 119.56(18) . . ?
C55 C60 C59 121.54(19) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C62 C61 C57 108.29(18) . . ?
C63 C61 C57 109.88(19) . . ?
C63 C61 C62 109.3(2) . . ?
C63 C61 C64 109.1(2) . . ?
C64 C61 C57 111.84(19) . . ?
C64 C61 C62 108.4(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C65 C66 110.64(19) . . ?
C59 C65 C67 108.37(18) . . ?
C59 C65 C68 112.03(18) . . ?
C66 C65 C67 109.7(2) . . ?
C68 C65 C66 106.95(19) . . ?
C68 C65 C67 109.1(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 H69A 109.4 . . ?
N7 C69 H69B 109.4 . . ?
N7 C69 C70 111.18(16) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C71 C70 C69 120.66(18) . . ?
C71 C70 C75 119.28(19) . . ?
C75 C70 C69 120.06(19) . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.65(19) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C76 118.89(18) . . ?
C73 C72 C71 117.7(2) . . ?
C73 C72 C76 123.36(19) . . ?
C72 C73 H73 118.9 . . ?
C72 C73 C74 122.2(2) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 C95 119.7(2) . . ?
C75 C74 C73 118.4(2) . . ?
C75 C74 C95 121.9(2) . . ?
C70 C75 H75 119.6 . . ?
C74 C75 C70 120.7(2) . . ?
C74 C75 H75 119.6 . . ?
C72 C76 C79 108.76(18) . . ?
C77 C76 C72 112.07(19) . . ?
C77 C76 C79 107.7(2) . . ?
C78 C76 C72 109.51(19) . . ?
C78 C76 C77 108.66(19) . . ?
C78 C76 C79 110.1(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N10 C80 H80A 109.1 . . ?
N10 C80 H80B 109.1 . . ?
N10 C80 C81 112.61(19) . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 H80A 109.1 . . ?
C81 C80 H80B 109.1 . . ?
C82 C81 C80 121.5(2) . . ?
C82 C81 C86 119.9(2) . . ?
C86 C81 C80 118.6(2) . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.9(2) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 C87 118.9(2) . . ?
C84 C83 C82 118.0(2) . . ?
C84 C83 C87 123.0(2) . . ?
C83 C84 H84 118.6 . . ?
C83 C84 C85 122.8(2) . . ?
C85 C84 H84 118.6 . . ?
C84 C85 C91 119.2(2) . . ?
C86 C85 C84 117.8(2) . . ?
C86 C85 C91 123.0(2) . . ?
C81 C86 C85 120.5(2) . . ?
C81 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C83 C87 C89 109.8(2) . . ?
C88 C87 C83 108.91(19) . . ?
C88 C87 C89 108.8(2) . . ?
C88 C87 C90 108.7(2) . . ?
C90 C87 C83 112.2(2) . . ?
C90 C87 C89 108.3(2) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C85 C91 C92 110.3(2) . . ?
C85 C91 C93 109.2(2) . . ?
C93 C91 C92 108.7(2) . . ?
C94 C91 C85 112.2(2) . . ?
C94 C91 C92 108.3(2) . . ?
C94 C91 C93 108.0(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C74 C95 C96 111.3(2) . . ?
C74 C95 C97 108.8(2) . . ?
C74 C95 C97A 113.5(4) . . ?
C74 C95 C98A 106.0(4) . . ?
C96 C95 C97 104.0(3) . . ?
C98 C95 C74 110.1(2) . . ?
C98 C95 C96 111.9(3) . . ?
C98 C95 C97 110.6(3) . . ?
C96A C95 C74 111.8(5) . . ?
C96A C95 C97A 113.4(6) . . ?
C96A C95 C98A 109.9(6) . . ?
C97A C95 C98A 101.5(5) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C96A H96D 109.5 . . ?
C95 C96A H96E 109.5 . . ?
C95 C96A H96F 109.5 . . ?
H96D C96A H96E 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C95 C97A H97D 109.5 . . ?
C95 C97A H97E 109.5 . . ?
C95 C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
C95 C98A H98D 109.5 . . ?
C95 C98A H98E 109.5 . . ?
C95 C98A H98F 109.5 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C100 O2 H2A 109.5 . . ?
O2 C100 H10A 109.5 . . ?
O2 C100 H10B 109.5 . . ?
O2 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 O1 H1 109.5 . . ?
O1 C99 H99A 109.5 . . ?
O1 C99 H99B 109.5 . . ?
O1 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
H1WA O1W H1WB 114(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -32.1(3) . . . . ?
Co1 N1 C1 C6 147.29(16) . . . . ?
Co1 N1 C7 N2 -155.90(13) . . . . ?
Co1 N1 C7 C8 20.1(2) . . . . ?
Co1 N3 C8 C7 7.4(2) . . . . ?
Co1 N3 C8 C9 -169.79(16) . . . . ?
Co1 N3 C12 C11 171.79(17) . . . . ?
Co1 N3 C12 C13 -6.4(2) . . . . ?
Co1 N4 C13 N5 -160.93(13) . . . . ?
Co1 N4 C13 C12 16.6(2) . . . . ?
Co1 N4 C19 C14 153.65(16) . . . . ?
Co1 N4 C19 C18 -28.2(3) . . . . ?
Co1 N6 C20 C21 -3.8(4) . . . . ?
Co1 N6 C20 C25 177.19(16) . . . . ?
Co1 N6 C26 N7 -177.33(12) . . . . ?
Co1 N6 C26 C27 1.6(2) . . . . ?
Co1 N8 C27 C26 -11.1(2) . . . . ?
Co1 N8 C27 C28 166.88(15) . . . . ?
Co1 N8 C31 C30 -165.68(16) . . . . ?
Co1 N8 C31 C32 12.5(2) . . . . ?
Co1 N9 C32 N10 -162.22(14) . . . . ?
Co1 N9 C32 C31 12.4(2) . . . . ?
Co1 N9 C33 C34 -24.0(4) . . . . ?
Co1 N9 C33 C38 156.14(18) . . . . ?
N1 C1 C2 C3 179.7(2) . . . . ?
N1 C1 C6 N2 0.0(2) . . . . ?
N1 C1 C6 C5 -179.16(19) . . . . ?
N1 C7 C8 N3 -18.6(3) . . . . ?
N1 C7 C8 C9 158.4(2) . . . . ?
N2 C7 C8 N3 156.67(19) . . . . ?
N2 C7 C8 C9 -26.4(4) . . . . ?
N2 C39 C40 C41 12.2(3) . . . . ?
N2 C39 C40 C45 -172.79(19) . . . . ?
N3 C8 C9 C10 -2.2(3) . . . . ?
N3 C12 C13 N4 -7.3(3) . . . . ?
N3 C12 C13 N5 169.68(19) . . . . ?
N5 C14 C15 C16 177.5(2) . . . . ?
N5 C14 C19 N4 1.3(2) . . . . ?
N5 C14 C19 C18 -177.08(18) . . . . ?
N5 C54 C55 C56 -157.28(19) . . . . ?
N5 C54 C55 C60 24.9(3) . . . . ?
N6 C20 C21 C22 -179.0(2) . . . . ?
N6 C20 C25 N7 -0.1(2) . . . . ?
N6 C20 C25 C24 179.11(19) . . . . ?
N6 C26 C27 N8 6.0(3) . . . . ?
N6 C26 C27 C28 -171.8(2) . . . . ?
N7 C26 C27 N8 -175.35(19) . . . . ?
N7 C26 C27 C28 6.8(3) . . . . ?
N7 C69 C70 C71 26.6(3) . . . . ?
N7 C69 C70 C75 -154.11(19) . . . . ?
N8 C27 C28 C29 -0.3(3) . . . . ?
N8 C31 C32 N9 -16.5(3) . . . . ?
N8 C31 C32 N10 157.3(2) . . . . ?
N9 C33 C34 C35 178.3(2) . . . . ?
N9 C33 C38 N10 -0.2(2) . . . . ?
N9 C33 C38 C37 -178.7(2) . . . . ?
N10 C80 C81 C82 11.2(3) . . . . ?
N10 C80 C81 C86 -170.2(2) . . . . ?
C1 N1 C7 N2 0.3(2) . . . . ?
C1 N1 C7 C8 176.31(17) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C1 C6 N2 179.40(18) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 N2 -180.0(2) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C6 N2 C7 N1 -0.4(2) . . . . ?
C6 N2 C7 C8 -175.90(19) . . . . ?
C6 N2 C39 C40 -85.6(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C7 N1 C1 C2 -179.5(2) . . . . ?
C7 N1 C1 C6 -0.2(2) . . . . ?
C7 N2 C6 C1 0.2(2) . . . . ?
C7 N2 C6 C5 179.3(2) . . . . ?
C7 N2 C39 C40 103.3(2) . . . . ?
C7 C8 C9 C10 -178.9(2) . . . . ?
C8 N3 C12 C11 -0.7(3) . . . . ?
C8 N3 C12 C13 -178.95(18) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 2.3(4) . . . . ?
C10 C11 C12 N3 -1.8(3) . . . . ?
C10 C11 C12 C13 176.1(2) . . . . ?
C11 C12 C13 N4 174.6(2) . . . . ?
C11 C12 C13 N5 -8.4(4) . . . . ?
C12 N3 C8 C7 -179.97(17) . . . . ?
C12 N3 C8 C9 2.8(3) . . . . ?
C13 N4 C19 C14 -1.7(2) . . . . ?
C13 N4 C19 C18 176.5(2) . . . . ?
C13 N5 C14 C15 -179.3(2) . . . . ?
C13 N5 C14 C19 -0.4(2) . . . . ?
C13 N5 C54 C55 74.9(3) . . . . ?
C14 N5 C13 N4 -0.7(2) . . . . ?
C14 N5 C13 C12 -177.8(2) . . . . ?
C14 N5 C54 C55 -87.7(2) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C14 C19 N4 -179.65(18) . . . . ?
C15 C14 C19 C18 2.0(3) . . . . ?
C15 C16 C17 C18 2.0(3) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C17 C18 C19 N4 -178.6(2) . . . . ?
C17 C18 C19 C14 -0.6(3) . . . . ?
C19 N4 C13 N5 1.5(2) . . . . ?
C19 N4 C13 C12 178.96(17) . . . . ?
C19 C14 C15 C16 -1.3(3) . . . . ?
C20 N6 C26 N7 1.0(2) . . . . ?
C20 N6 C26 C27 179.93(17) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C20 C25 N7 -179.29(19) . . . . ?
C21 C20 C25 C24 -0.1(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 N7 179.3(2) . . . . ?
C23 C24 C25 C20 0.2(3) . . . . ?
C25 N7 C26 N6 -1.1(2) . . . . ?
C25 N7 C26 C27 -179.86(19) . . . . ?
C25 N7 C69 C70 -91.3(2) . . . . ?
C25 C20 C21 C22 0.0(3) . . . . ?
C26 N6 C20 C21 178.5(2) . . . . ?
C26 N6 C20 C25 -0.5(2) . . . . ?
C26 N7 C25 C20 0.7(2) . . . . ?
C26 N7 C25 C24 -178.4(2) . . . . ?
C26 N7 C69 C70 71.7(2) . . . . ?
C26 C27 C28 C29 177.3(2) . . . . ?
C27 N8 C31 C30 3.6(3) . . . . ?
C27 N8 C31 C32 -178.23(18) . . . . ?
C27 C28 C29 C30 1.8(3) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 N8 -2.0(3) . . . . ?
C29 C30 C31 C32 -179.9(2) . . . . ?
C30 C31 C32 N9 161.6(2) . . . . ?
C30 C31 C32 N10 -24.7(4) . . . . ?
C31 N8 C27 C26 179.67(17) . . . . ?
C31 N8 C27 C28 -2.3(3) . . . . ?
C32 N9 C33 C34 179.7(2) . . . . ?
C32 N9 C33 C38 -0.2(2) . . . . ?
C32 N10 C38 C33 0.5(2) . . . . ?
C32 N10 C38 C37 178.9(2) . . . . ?
C32 N10 C80 C81 75.0(3) . . . . ?
C33 N9 C32 N10 0.5(2) . . . . ?
C33 N9 C32 C31 175.17(19) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C34 C33 C38 N10 179.9(2) . . . . ?
C34 C33 C38 C37 1.4(4) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C35 C36 C37 C38 -1.3(4) . . . . ?
C36 C37 C38 N10 -177.9(2) . . . . ?
C36 C37 C38 C33 0.2(3) . . . . ?
C38 N10 C32 N9 -0.7(2) . . . . ?
C38 N10 C32 C31 -174.7(2) . . . . ?
C38 N10 C80 C81 -94.3(3) . . . . ?
C38 C33 C34 C35 -1.9(4) . . . . ?
C39 N2 C6 C1 -172.53(18) . . . . ?
C39 N2 C6 C5 6.5(3) . . . . ?
C39 N2 C7 N1 171.99(18) . . . . ?
C39 N2 C7 C8 -3.5(3) . . . . ?
C39 C40 C41 C42 173.4(2) . . . . ?
C39 C40 C45 C44 -173.3(2) . . . . ?
C40 C41 C42 C43 0.2(3) . . . . ?
C40 C41 C42 C46 -175.7(2) . . . . ?
C41 C40 C45 C44 1.9(3) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C41 C42 C46 C47 -14.3(3) . . . . ?
C41 C42 C46 C48 106.5(3) . . . . ?
C41 C42 C46 C49 -134.7(3) . . . . ?
C42 C43 C44 C45 -0.4(3) . . . . ?
C42 C43 C44 C50 -178.8(2) . . . . ?
C43 C42 C46 C47 169.9(2) . . . . ?
C43 C42 C46 C48 -69.3(3) . . . . ?
C43 C42 C46 C49 49.5(3) . . . . ?
C43 C44 C45 C40 -0.9(3) . . . . ?
C43 C44 C50 C51 179.3(2) . . . . ?
C43 C44 C50 C52 -59.7(3) . . . . ?
C43 C44 C50 C53 59.9(3) . . . . ?
C45 C40 C41 C42 -1.5(3) . . . . ?
C45 C44 C50 C51 1.0(3) . . . . ?
C45 C44 C50 C52 121.9(2) . . . . ?
C45 C44 C50 C53 -118.4(2) . . . . ?
C46 C42 C43 C44 176.8(2) . . . . ?
C50 C44 C45 C40 177.4(2) . . . . ?
C54 N5 C13 N4 -165.32(19) . . . . ?
C54 N5 C13 C12 17.5(3) . . . . ?
C54 N5 C14 C15 -13.4(3) . . . . ?
C54 N5 C14 C19 165.49(18) . . . . ?
C54 C55 C56 C57 -177.0(2) . . . . ?
C54 C55 C60 C59 176.9(2) . . . . ?
C55 C56 C57 C58 -0.3(3) . . . . ?
C55 C56 C57 C61 -178.7(2) . . . . ?
C56 C55 C60 C59 -0.9(3) . . . . ?
C56 C57 C58 C59 -0.2(3) . . . . ?
C56 C57 C61 C62 70.7(3) . . . . ?
C56 C57 C61 C63 -48.6(3) . . . . ?
C56 C57 C61 C64 -169.9(2) . . . . ?
C57 C58 C59 C60 0.2(3) . . . . ?
C57 C58 C59 C65 -177.9(2) . . . . ?
C58 C57 C61 C62 -107.6(2) . . . . ?
C58 C57 C61 C63 133.1(2) . . . . ?
C58 C57 C61 C64 11.8(3) . . . . ?
C58 C59 C60 C55 0.3(3) . . . . ?
C58 C59 C65 C66 -132.0(2) . . . . ?
C58 C59 C65 C67 107.7(2) . . . . ?
C58 C59 C65 C68 -12.8(3) . . . . ?
C60 C55 C56 C57 0.9(3) . . . . ?
C60 C59 C65 C66 50.0(3) . . . . ?
C60 C59 C65 C67 -70.3(3) . . . . ?
C60 C59 C65 C68 169.2(2) . . . . ?
C61 C57 C58 C59 178.1(2) . . . . ?
C65 C59 C60 C55 178.5(2) . . . . ?
C69 N7 C25 C20 166.83(17) . . . . ?
C69 N7 C25 C24 -12.3(3) . . . . ?
C69 N7 C26 N6 -166.37(18) . . . . ?
C69 N7 C26 C27 14.9(3) . . . . ?
C69 C70 C71 C72 178.94(19) . . . . ?
C69 C70 C75 C74 -178.7(2) . . . . ?
C70 C71 C72 C73 -0.3(3) . . . . ?
C70 C71 C72 C76 178.6(2) . . . . ?
C71 C70 C75 C74 0.6(3) . . . . ?
C71 C72 C73 C74 0.8(3) . . . . ?
C71 C72 C76 C77 179.9(2) . . . . ?
C71 C72 C76 C78 59.3(3) . . . . ?
C71 C72 C76 C79 -61.1(3) . . . . ?
C72 C73 C74 C75 -0.5(3) . . . . ?
C72 C73 C74 C95 178.6(2) . . . . ?
C73 C72 C76 C77 -1.2(3) . . . . ?
C73 C72 C76 C78 -121.8(2) . . . . ?
C73 C72 C76 C79 117.7(2) . . . . ?
C73 C74 C75 C70 -0.2(3) . . . . ?
C73 C74 C95 C96 -171.2(3) . . . . ?
C73 C74 C95 C97 -57.2(3) . . . . ?
C73 C74 C95 C98 64.2(4) . . . . ?
C73 C74 C95 C96A -131.8(6) . . . . ?
C73 C74 C95 C97A -2.0(5) . . . . ?
C73 C74 C95 C98A 108.5(5) . . . . ?
C75 C70 C71 C72 -0.3(3) . . . . ?
C75 C74 C95 C96 7.9(4) . . . . ?
C75 C74 C95 C97 121.9(3) . . . . ?
C75 C74 C95 C98 -116.8(3) . . . . ?
C75 C74 C95 C96A 47.3(6) . . . . ?
C75 C74 C95 C97A 177.0(5) . . . . ?
C75 C74 C95 C98A -72.4(5) . . . . ?
C76 C72 C73 C74 -178.1(2) . . . . ?
C80 N10 C32 N9 -171.5(2) . . . . ?
C80 N10 C32 C31 14.4(3) . . . . ?
C80 N10 C38 C33 171.7(2) . . . . ?
C80 N10 C38 C37 -9.9(4) . . . . ?
C80 C81 C82 C83 178.2(2) . . . . ?
C80 C81 C86 C85 -175.6(2) . . . . ?
C81 C82 C83 C84 -2.3(3) . . . . ?
C81 C82 C83 C87 177.5(2) . . . . ?
C82 C81 C86 C85 2.9(3) . . . . ?
C82 C83 C84 C85 2.3(4) . . . . ?
C82 C83 C87 C88 -65.4(3) . . . . ?
C82 C83 C87 C89 53.7(3) . . . . ?
C82 C83 C87 C90 174.2(2) . . . . ?
C83 C84 C85 C86 0.2(4) . . . . ?
C83 C84 C85 C91 -177.0(2) . . . . ?
C84 C83 C87 C88 114.3(3) . . . . ?
C84 C83 C87 C89 -126.6(3) . . . . ?
C84 C83 C87 C90 -6.1(3) . . . . ?
C84 C85 C86 C81 -2.9(4) . . . . ?
C84 C85 C91 C92 -52.5(3) . . . . ?
C84 C85 C91 C93 66.9(3) . . . . ?
C84 C85 C91 C94 -173.4(2) . . . . ?
C86 C81 C82 C83 -0.3(3) . . . . ?
C86 C85 C91 C92 130.4(2) . . . . ?
C86 C85 C91 C93 -110.1(3) . . . . ?
C86 C85 C91 C94 9.6(3) . . . . ?
C87 C83 C84 C85 -177.4(2) . . . . ?
C91 C85 C86 C81 174.2(2) . . . . ?
C95 C74 C75 C70 -179.3(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.137 0.238 0.656 22.9 0.3 ?
2 0.000 0.500 0.500 42.0 11.8 ?
3 0.137 0.762 0.344 22.9 0.2 ?
4 0.393 0.206 0.202 77.9 0.9 ?
5 0.607 0.794 0.798 77.9 0.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
