#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/63/4086318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4086318
loop_
_publ_author_name
'Yousif, Maryam'
'Tjapkes, Daniel J.'
'Lord, Richard L.'
'Groysman, Stanislav'
_publ_section_title
;
 Catalytic Formation of Asymmetric Carbodiimides at Mononuclear
 Chromium(II/IV) Bis(alkoxide) Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5119
_journal_paper_doi               10.1021/acs.organomet.5b00703
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C45 H57 Cr N O2'
_chemical_formula_weight         695.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.717(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0987(15)
_cell_length_b                   9.4936(6)
_cell_length_c                   23.0515(16)
_cell_measurement_temperature    100(2)
_cell_volume                     3995.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65097
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bricks
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.384(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9287
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+3.8149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                8674
_reflns_number_total             9287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00703_si_001.cif
_cod_data_source_block           sg434
_cod_depositor_comments
'Adding full bibliography for 4086317--4086323.cif.'
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4086318
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.174968(17) 0.98091(4) 0.229741(15) 0.01296(9) Uani 1 1 d . . .
O1 O 0.25485(9) 1.03342(18) 0.22145(8) 0.0171(3) Uani 1 1 d . . .
O2 O 0.17459(9) 1.02406(18) 0.30462(8) 0.0188(4) Uani 1 1 d . . .
N1 N 0.10760(11) 0.8917(2) 0.17464(10) 0.0175(4) Uani 1 1 d . . .
C11 C 0.37552(13) 1.1164(3) 0.24661(12) 0.0187(5) Uani 1 1 d . . .
C39 C 0.06867(14) 1.1226(3) 0.31303(13) 0.0209(5) Uani 1 1 d . . .
C1 C 0.05001(13) 0.8195(3) 0.12862(11) 0.0170(5) Uani 1 1 d . . .
C2 C -0.00641(15) 0.8972(3) 0.08081(13) 0.0215(6) Uani 1 1 d . . .
C3 C -0.06344(14) 0.8214(3) 0.03478(12) 0.0266(6) Uani 1 1 d . . .
H3 H -0.1021 0.8718 0.0025 0.032 Uiso 1 1 calc R . .
C4 C -0.06613(14) 0.6758(4) 0.03419(12) 0.0281(6) Uani 1 1 d . . .
C5 C -0.01002(15) 0.6021(3) 0.08214(13) 0.0256(6) Uani 1 1 d . . .
H5 H -0.0115 0.5021 0.0820 0.031 Uiso 1 1 calc R . .
C6 C 0.04812(13) 0.6708(3) 0.13017(12) 0.0191(5) Uani 1 1 d . . .
C7 C 0.10770(15) 0.5900(3) 0.18235(13) 0.0257(6) Uani 1 1 d . . .
H7A H 0.0973 0.4889 0.1762 0.038 Uiso 1 1 calc R . .
H7B H 0.1098 0.6189 0.2239 0.038 Uiso 1 1 calc R . .
H7C H 0.1548 0.6097 0.1809 0.038 Uiso 1 1 calc R . .
C9 C -0.12905(17) 0.6001(4) -0.01798(14) 0.0414(9) Uani 1 1 d . . .
H9A H -0.1717 0.6002 -0.0078 0.062 Uiso 1 1 calc R . .
H9B H -0.1147 0.5027 -0.0211 0.062 Uiso 1 1 calc R . .
H9C H -0.1415 0.6483 -0.0588 0.062 Uiso 1 1 calc R . .
C8 C -0.00343(16) 1.0538(3) 0.08023(15) 0.0291(7) Uani 1 1 d . . .
H8A H -0.0465 1.0900 0.0440 0.044 Uiso 1 1 calc R . .
H8B H 0.0411 1.0838 0.0762 0.044 Uiso 1 1 calc R . .
H8C H -0.0029 1.0907 0.1201 0.044 Uiso 1 1 calc R . .
C10 C 0.30076(12) 1.0652(2) 0.19030(11) 0.0144(4) Uani 1 1 d . . .
C12 C 0.39901(14) 1.0021(3) 0.29931(12) 0.0277(6) Uani 1 1 d . . .
H12A H 0.4475 1.0253 0.3326 0.042 Uiso 1 1 calc R . .
H12B H 0.4010 0.9103 0.2806 0.042 Uiso 1 1 calc R . .
H12C H 0.3634 0.9983 0.3181 0.042 Uiso 1 1 calc R . .
C13 C 0.36620(14) 1.2523(3) 0.27774(13) 0.0238(5) Uani 1 1 d . . .
H13A H 0.4095 1.2674 0.3179 0.036 Uiso 1 1 calc R . .
H13B H 0.3226 1.2451 0.2864 0.036 Uiso 1 1 calc R . .
H13C H 0.3606 1.3317 0.2489 0.036 Uiso 1 1 calc R . .
C14 C 0.44042(13) 1.1341(3) 0.22807(13) 0.0228(5) Uani 1 1 d . . .
H14A H 0.4282 1.2055 0.1945 0.034 Uiso 1 1 calc R . .
H14B H 0.4503 1.0441 0.2124 0.034 Uiso 1 1 calc R . .
H14C H 0.4839 1.1640 0.2656 0.034 Uiso 1 1 calc R . .
C15 C 0.25530(13) 1.1754(3) 0.13493(12) 0.0172(5) Uani 1 1 d . . .
C16 C 0.20994(14) 1.2778(3) 0.15673(13) 0.0228(5) Uani 1 1 d . . .
H16A H 0.1856 1.3475 0.1231 0.034 Uiso 1 1 calc R . .
H16B H 0.2426 1.3260 0.1959 0.034 Uiso 1 1 calc R . .
H16C H 0.1730 1.2244 0.1649 0.034 Uiso 1 1 calc R . .
C18 C 0.19955(14) 1.0950(3) 0.07782(12) 0.0234(5) Uani 1 1 d . . .
H18A H 0.1735 1.0270 0.0928 0.035 Uiso 1 1 calc R . .
H18B H 0.2251 1.0449 0.0559 0.035 Uiso 1 1 calc R . .
H18C H 0.1644 1.1614 0.0482 0.035 Uiso 1 1 calc R . .
C17 C 0.30115(15) 1.2701(3) 0.11075(13) 0.0236(5) Uani 1 1 d . . .
H17A H 0.2683 1.3293 0.0756 0.035 Uiso 1 1 calc R . .
H17B H 0.3305 1.2108 0.0956 0.035 Uiso 1 1 calc R . .
H17C H 0.3336 1.3301 0.1457 0.035 Uiso 1 1 calc R . .
C19 C 0.31457(12) 0.9263(3) 0.16191(12) 0.0161(4) Uani 1 1 d . . .
C24 C 0.29395(13) 0.7969(3) 0.17798(13) 0.0203(5) Uani 1 1 d . . .
H24 H 0.2711 0.7947 0.2066 0.024 Uiso 1 1 calc R . .
C23 C 0.30604(14) 0.6712(3) 0.15310(14) 0.0258(6) Uani 1 1 d . . .
H23 H 0.2911 0.5848 0.1647 0.031 Uiso 1 1 calc R . .
C22 C 0.33951(15) 0.6708(3) 0.11172(15) 0.0277(6) Uani 1 1 d . . .
H22 H 0.3478 0.5847 0.0947 0.033 Uiso 1 1 calc R . .
C21 C 0.36089(15) 0.7979(3) 0.09534(14) 0.0270(6) Uani 1 1 d . . .
H21 H 0.3837 0.7988 0.0666 0.032 Uiso 1 1 calc R . .
C20 C 0.34947(14) 0.9236(3) 0.12031(13) 0.0224(5) Uani 1 1 d . . .
H20 H 0.3655 1.0094 0.1091 0.027 Uiso 1 1 calc R . .
C25 C 0.14367(13) 1.0359(3) 0.34903(11) 0.0150(4) Uani 1 1 d . . .
C31 C 0.07631(18) 1.2398(3) 0.26986(15) 0.0309(6) Uani 1 1 d . . .
H31A H 0.0843 1.1972 0.2346 0.046 Uiso 1 1 calc R . .
H31B H 0.1180 1.3002 0.2949 0.046 Uiso 1 1 calc R . .
H31C H 0.0314 1.2964 0.2527 0.046 Uiso 1 1 calc R . .
C32 C 0.00914(14) 1.0217(3) 0.26898(14) 0.0264(6) Uani 1 1 d . . .
H32A H -0.0086 0.9631 0.2946 0.040 Uiso 1 1 calc R . .
H32B H 0.0297 0.9612 0.2461 0.040 Uiso 1 1 calc R . .
H32C H -0.0317 1.0763 0.2381 0.040 Uiso 1 1 calc R . .
C30 C 0.03901(18) 1.1949(3) 0.35775(16) 0.0348(7) Uani 1 1 d . . .
H30A H -0.0079 1.2406 0.3320 0.052 Uiso 1 1 calc R . .
H30B H 0.0743 1.2657 0.3839 0.052 Uiso 1 1 calc R . .
H30C H 0.0319 1.1241 0.3856 0.052 Uiso 1 1 calc R . .
C33 C 0.12868(12) 0.8862(2) 0.36673(11) 0.0149(4) Uani 1 1 d . . .
C38 C 0.08924(14) 0.8599(3) 0.40303(13) 0.0228(5) Uani 1 1 d . . .
H38 H 0.0700 0.9370 0.4175 0.027 Uiso 1 1 calc R . .
C37 C 0.07735(15) 0.7232(3) 0.41863(14) 0.0290(6) Uani 1 1 d . . .
H37 H 0.0503 0.7084 0.4435 0.035 Uiso 1 1 calc R . .
C36 C 0.10431(18) 0.6101(3) 0.39843(14) 0.0329(7) Uani 1 1 d . . .
H36 H 0.0959 0.5170 0.4089 0.039 Uiso 1 1 calc R . .
C35 C 0.14379(19) 0.6329(3) 0.36278(13) 0.0330(7) Uani 1 1 d . . .
H35 H 0.1628 0.5551 0.3486 0.040 Uiso 1 1 calc R . .
C34 C 0.15609(15) 0.7695(3) 0.34734(12) 0.0240(5) Uani 1 1 d . . .
H34 H 0.1838 0.7833 0.3230 0.029 Uiso 1 1 calc R . .
C26 C 0.20800(15) 1.1050(3) 0.41087(12) 0.0216(5) Uani 1 1 d . . .
C28 C 0.22662(19) 1.2540(3) 0.39786(15) 0.0368(7) Uani 1 1 d . . .
H28A H 0.1877 1.3187 0.3959 0.055 Uiso 1 1 calc R . .
H28B H 0.2309 1.2559 0.3570 0.055 Uiso 1 1 calc R . .
H28C H 0.2732 1.2832 0.4322 0.055 Uiso 1 1 calc R . .
C29 C 0.27755(14) 1.0158(3) 0.42709(13) 0.0313(7) Uani 1 1 d . . .
H29A H 0.2912 1.0175 0.3910 0.047 Uiso 1 1 calc R . .
H29B H 0.2680 0.9184 0.4356 0.047 Uiso 1 1 calc R . .
H29C H 0.3176 1.0546 0.4650 0.047 Uiso 1 1 calc R . .
C27 C 0.19421(17) 1.1069(3) 0.47174(13) 0.0292(6) Uani 1 1 d . . .
H27A H 0.2361 1.1503 0.5067 0.044 Uiso 1 1 calc R . .
H27B H 0.1880 1.0101 0.4835 0.044 Uiso 1 1 calc R . .
H27C H 0.1498 1.1613 0.4638 0.044 Uiso 1 1 calc R . .
C50 C 1.0000 0.2913(5) 0.5000 0.0315(9) Uiso 1 2 d S . .
C54 C 0.9563(3) 0.1879(6) 0.4693(3) 0.0237(11) Uiso 0.50 1 d P . 1
C62 C 0.9239(4) -0.0691(8) 0.4457(3) 0.0417(15) Uiso 0.50 1 d P A 1
C65 C 0.9664(2) 0.0243(4) 0.47443(19) 0.0079(8) Uiso 0.50 1 d P . 1
C63 C 0.8896(3) 0.2416(6) 0.4207(3) 0.0266(11) Uiso 0.50 1 d P B 2
C68 C 0.8408(4) 0.0693(8) 0.3740(3) 0.0417(15) Uiso 0.50 1 d P B 2
C66 C 0.9292(3) 0.2491(6) 0.4436(3) 0.0258(11) Uiso 0.50 1 d P . 3
C67 C 0.9129(3) 0.1085(7) 0.4300(3) 0.0317(13) Uiso 0.50 1 d P . 3
C64 C 0.8578(3) 0.1780(7) 0.3700(3) 0.0296(12) Uiso 0.50 1 d P . 3
C69 C 0.8210(4) 0.1355(8) 0.3206(4) 0.0437(16) Uiso 0.50 1 d P . 3
C70 C 1.0000 0.4464(7) 0.5000 0.0608(15) Uiso 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Cr1 O1 123.49(9) . .
N1 Cr1 O2 122.02(9) . .
O1 Cr1 O2 114.41(8) . .
C10 O1 Cr1 158.12(15) . .
C25 O2 Cr1 155.22(15) . .
C1 N1 Cr1 178.56(19) . .
C13 C11 C14 108.8(2) . .
C13 C11 C12 106.3(2) . .
C14 C11 C12 106.2(2) . .
C13 C11 C10 112.4(2) . .
C14 C11 C10 115.2(2) . .
C12 C11 C10 107.43(19) . .
C32 C39 C31 106.5(2) . .
C32 C39 C30 107.8(2) . .
C31 C39 C30 106.2(2) . .
C32 C39 C25 108.9(2) . .
C31 C39 C25 112.1(2) . .
C30 C39 C25 114.9(2) . .
N1 C1 C6 119.9(2) . .
N1 C1 C2 118.8(2) . .
C6 C1 C2 121.3(2) . .
C3 C2 C1 117.5(3) . .
C3 C2 C8 122.2(3) . .
C1 C2 C8 120.4(3) . .
C4 C3 C2 122.7(3) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C3 C4 C5 118.6(2) . .
C3 C4 C9 119.9(3) . .
C5 C4 C9 121.4(3) . .
C6 C5 C4 121.8(3) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 118.1(2) . .
C5 C6 C7 121.3(2) . .
C1 C6 C7 120.6(2) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O1 C10 C19 107.59(18) . .
O1 C10 C11 104.10(18) . .
C19 C10 C11 109.19(18) . .
O1 C10 C15 105.45(18) . .
C19 C10 C15 111.20(19) . .
C11 C10 C15 118.49(19) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C18 C15 C17 108.2(2) . .
C18 C15 C16 105.9(2) . .
C17 C15 C16 105.8(2) . .
C18 C15 C10 109.1(2) . .
C17 C15 C10 115.93(19) . .
C16 C15 C10 111.47(19) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C24 C19 C20 117.0(2) . .
C24 C19 C10 120.8(2) . .
C20 C19 C10 122.2(2) . .
C23 C24 C19 121.6(2) . .
C23 C24 H24 119.2 . .
C19 C24 H24 119.2 . .
C22 C23 C24 120.6(3) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C23 C22 C21 118.9(3) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C20 C21 C22 120.9(3) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C21 C20 C19 121.1(3) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
O2 C25 C33 108.25(18) . .
O2 C25 C26 103.97(18) . .
C33 C25 C26 108.34(19) . .
O2 C25 C39 105.60(18) . .
C33 C25 C39 111.28(19) . .
C26 C25 C39 118.7(2) . .
C39 C31 H31A 109.5 . .
C39 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C39 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C39 C32 H32A 109.5 . .
C39 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C39 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C39 C30 H30A 109.5 . .
C39 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C39 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C34 C33 C38 116.8(2) . .
C34 C33 C25 120.1(2) . .
C38 C33 C25 123.1(2) . .
C33 C38 C37 121.5(3) . .
C33 C38 H38 119.2 . .
C37 C38 H38 119.2 . .
C36 C37 C38 120.5(3) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C37 C36 C35 119.2(3) . .
C37 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C36 C35 C34 120.4(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C33 C34 C35 121.5(3) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C28 C26 C27 108.7(2) . .
C28 C26 C29 106.6(2) . .
C27 C26 C29 106.0(2) . .
C28 C26 C25 112.1(2) . .
C27 C26 C25 115.3(2) . .
C29 C26 C25 107.6(2) . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C54 C50 C54 82.9(6) . 2_756
C54 C50 C70 138.5(3) . .
C54 C50 C70 138.5(3) 2_756 .
C54 C50 C66 116.1(5) . 2_756
C54 C50 C66 33.6(3) 2_756 2_756
C70 C50 C66 105.2(3) . 2_756
C54 C50 C66 33.6(3) . .
C54 C50 C66 116.1(5) 2_756 .
C70 C50 C66 105.2(3) . .
C66 C50 C66 149.6(6) 2_756 .
C50 C54 C65 131.8(5) . .
C50 C54 C54 48.5(3) . 2_756
C65 C54 C54 83.3(2) . 2_756
C62 C65 C65 133.0(4) . 2_756
C62 C65 C54 129.9(5) . .
C65 C65 C54 96.6(3) 2_756 .
C67 C66 C50 119.7(5) . .
C66 C67 C64 78.4(5) . .
C69 C64 C67 132.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N1 1.651(2) .
Cr1 O1 1.7662(16) .
Cr1 O2 1.7771(17) .
O1 C10 1.418(3) .
O2 C25 1.407(3) .
N1 C1 1.381(3) .
C11 C13 1.525(4) .
C11 C14 1.542(3) .
C11 C12 1.548(4) .
C11 C10 1.596(3) .
C39 C32 1.538(4) .
C39 C31 1.543(4) .
C39 C30 1.550(4) .
C39 C25 1.610(3) .
C1 C6 1.413(4) .
C1 C2 1.414(4) .
C2 C3 1.393(4) .
C2 C8 1.488(4) .
C3 C4 1.383(5) .
C3 H3 0.9500 .
C4 C5 1.393(4) .
C4 C9 1.514(4) .
C5 C6 1.391(4) .
C5 H5 0.9500 .
C6 C7 1.505(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C19 1.548(3) .
C10 C15 1.607(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C18 1.529(3) .
C15 C17 1.548(3) .
C15 C16 1.553(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C19 C24 1.395(4) .
C19 C20 1.405(4) .
C24 C23 1.389(4) .
C24 H24 0.9500 .
C23 C22 1.378(4) .
C23 H23 0.9500 .
C22 C21 1.385(4) .
C22 H22 0.9500 .
C21 C20 1.385(4) .
C21 H21 0.9500 .
C20 H20 0.9500 .
C25 C33 1.543(3) .
C25 C26 1.610(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C33 C34 1.391(3) .
C33 C38 1.395(4) .
C38 C37 1.394(4) .
C38 H38 0.9500 .
C37 C36 1.369(5) .
C37 H37 0.9500 .
C36 C35 1.378(5) .
C36 H36 0.9500 .
C35 C34 1.394(4) .
C35 H35 0.9500 .
C34 H34 0.9500 .
C26 C28 1.525(4) .
C26 C27 1.540(4) .
C26 C29 1.541(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C50 C54 1.311(6) .
C50 C54 1.311(6) 2_756
C50 C70 1.472(8) .
C50 C66 1.526(6) 2_756
C50 C66 1.526(6) .
C54 C65 1.564(7) .
C54 C54 1.736(11) 2_756
C62 C65 1.217(8) .
C65 C65 1.371(8) 2_756
C63 C68 1.978(10) .
C66 C67 1.379(9) .
C67 C64 1.514(8) .
C64 C69 1.142(10) .
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
N1 Cr1 O1 C10 18.7(5) . . . .
O2 Cr1 O1 C10 -164.5(4) . . . .
N1 Cr1 O2 C25 -9.8(4) . . . .
O1 Cr1 O2 C25 173.3(4) . . . .
O1 Cr1 N1 C1 -129(8) . . . .
O2 Cr1 N1 C1 54(8) . . . .
Cr1 N1 C1 C6 -139(8) . . . .
Cr1 N1 C1 C2 41(8) . . . .
N1 C1 C2 C3 179.5(2) . . . .
C6 C1 C2 C3 -0.8(4) . . . .
N1 C1 C2 C8 0.1(4) . . . .
C6 C1 C2 C8 179.8(3) . . . .
C1 C2 C3 C4 -0.5(4) . . . .
C8 C2 C3 C4 178.8(3) . . . .
C2 C3 C4 C5 1.0(4) . . . .
C2 C3 C4 C9 -178.9(3) . . . .
C3 C4 C5 C6 0.0(4) . . . .
C9 C4 C5 C6 179.8(2) . . . .
C4 C5 C6 C1 -1.3(4) . . . .
C4 C5 C6 C7 178.9(2) . . . .
N1 C1 C6 C5 -178.6(2) . . . .
C2 C1 C6 C5 1.7(4) . . . .
N1 C1 C6 C7 1.2(4) . . . .
C2 C1 C6 C7 -178.5(2) . . . .
Cr1 O1 C10 C19 -66.2(5) . . . .
Cr1 O1 C10 C11 178.0(3) . . . .
Cr1 O1 C10 C15 52.6(5) . . . .
C13 C11 C10 O1 -64.6(2) . . . .
C14 C11 C10 O1 170.0(2) . . . .
C12 C11 C10 O1 52.0(2) . . . .
C13 C11 C10 C19 -179.3(2) . . . .
C14 C11 C10 C19 55.3(3) . . . .
C12 C11 C10 C19 -62.7(2) . . . .
C13 C11 C10 C15 52.1(3) . . . .
C14 C11 C10 C15 -73.3(3) . . . .
C12 C11 C10 C15 168.7(2) . . . .
O1 C10 C15 C18 -80.2(2) . . . .
C19 C10 C15 C18 36.1(2) . . . .
C11 C10 C15 C18 163.9(2) . . . .
O1 C10 C15 C17 157.4(2) . . . .
C19 C10 C15 C17 -86.2(2) . . . .
C11 C10 C15 C17 41.5(3) . . . .
O1 C10 C15 C16 36.3(2) . . . .
C19 C10 C15 C16 152.7(2) . . . .
C11 C10 C15 C16 -79.6(3) . . . .
O1 C10 C19 C24 -10.5(3) . . . .
C11 C10 C19 C24 101.9(2) . . . .
C15 C10 C19 C24 -125.5(2) . . . .
O1 C10 C19 C20 170.9(2) . . . .
C11 C10 C19 C20 -76.7(3) . . . .
C15 C10 C19 C20 55.9(3) . . . .
C20 C19 C24 C23 -1.2(4) . . . .
C10 C19 C24 C23 -179.9(2) . . . .
C19 C24 C23 C22 0.4(4) . . . .
C24 C23 C22 C21 0.0(4) . . . .
C23 C22 C21 C20 0.5(4) . . . .
C22 C21 C20 C19 -1.3(4) . . . .
C24 C19 C20 C21 1.6(4) . . . .
C10 C19 C20 C21 -179.7(2) . . . .
Cr1 O2 C25 C33 66.4(4) . . . .
Cr1 O2 C25 C26 -178.5(3) . . . .
Cr1 O2 C25 C39 -52.9(4) . . . .
C32 C39 C25 O2 79.9(2) . . . .
C31 C39 C25 O2 -37.6(3) . . . .
C30 C39 C25 O2 -159.0(2) . . . .
C32 C39 C25 C33 -37.3(3) . . . .
C31 C39 C25 C33 -154.9(2) . . . .
C30 C39 C25 C33 83.7(3) . . . .
C32 C39 C25 C26 -164.0(2) . . . .
C31 C39 C25 C26 78.4(3) . . . .
C30 C39 C25 C26 -43.0(3) . . . .
O2 C25 C33 C34 10.1(3) . . . .
C26 C25 C33 C34 -102.1(2) . . . .
C39 C25 C33 C34 125.7(2) . . . .
O2 C25 C33 C38 -171.1(2) . . . .
C26 C25 C33 C38 76.7(3) . . . .
C39 C25 C33 C38 -55.5(3) . . . .
C34 C33 C38 C37 -0.5(4) . . . .
C25 C33 C38 C37 -179.4(2) . . . .
C33 C38 C37 C36 -0.1(4) . . . .
C38 C37 C36 C35 0.4(4) . . . .
C37 C36 C35 C34 -0.1(4) . . . .
C38 C33 C34 C35 0.9(4) . . . .
C25 C33 C34 C35 179.7(2) . . . .
C36 C35 C34 C33 -0.6(4) . . . .
O2 C25 C26 C28 65.0(3) . . . .
C33 C25 C26 C28 -180.0(2) . . . .
C39 C25 C26 C28 -51.8(3) . . . .
O2 C25 C26 C27 -169.8(2) . . . .
C33 C25 C26 C27 -54.8(3) . . . .
C39 C25 C26 C27 73.3(3) . . . .
O2 C25 C26 C29 -51.8(3) . . . .
C33 C25 C26 C29 63.2(2) . . . .
C39 C25 C26 C29 -168.7(2) . . . .
C54 C50 C54 C65 -2.0(3) 2_756 . . .
C70 C50 C54 C65 178.0(3) . . . .
C66 C50 C54 C65 -7.9(7) 2_756 . . .
C66 C50 C54 C65 168.4(10) . . . .
C70 C50 C54 C54 180.000(3) . . . 2_756
C66 C50 C54 C54 -5.9(5) 2_756 . . 2_756
C66 C50 C54 C54 170.5(7) . . . 2_756
C50 C54 C65 C62 178.6(6) . . . .
C54 C54 C65 C62 177.0(6) 2_756 . . .
C50 C54 C65 C65 5.1(7) . . . 2_756
C54 C54 C65 C65 3.5(5) 2_756 . . 2_756
C54 C50 C66 C67 -7.1(5) . . . .
C54 C50 C66 C67 3.5(6) 2_756 . . .
C70 C50 C66 C67 179.5(5) . . . .
C66 C50 C66 C67 -0.5(5) 2_756 . . .
C50 C66 C67 C64 -166.9(5) . . . .
C66 C67 C64 C69 166.1(9) . . . .
